# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C10DNTT_on_SiO2_at_170degC
_database_code_depnum_ccdc_archive 'CCDC 2144895'
loop_
_audit_author_name
_audit_author_address
'Felix Talnack'
;TU Dresden, Center for Advancing Electronics Dresden
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_chemical_name_common            C10-DNTT
_chemical_formula_moiety         'C42 H52 S2'
_chemical_formula_sum            'C42 H52 S2'
_chemical_formula_structural     ?
_chemical_melting_point          ?
_chemical_formula_weight         620.96
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   6.2754
_cell_length_b                   8.9485
_cell_length_c                   37.4332
_cell_angle_alpha                90.339
_cell_angle_beta                 86.806
_cell_angle_gamma                92.811
_cell_volume                     2096.276
_cell_formula_units_Z            2
_cell_measurement_temperature    443
_exptl_crystal_description       thin-film
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0
_diffrn_source                   synchrotron
_diffrn_source_type              'ALBA Beamline BL11 NCD-SWEET'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S S1 0.2927 -0.0455 -0.0271
C C1 0.1378 0.0415 -0.0581
C C2 0.2035 0.0757 -0.0925
H H1 0.3422 0.0521 -0.1016
C C3 0.0631 0.1470 -0.1145
C C4 0.1246 0.1889 -0.1500
H H2 0.2639 0.1685 -0.1594
C C5 -0.0123 0.2587 -0.1715
C C6 -0.2210 0.2856 -0.1574
H H3 -0.3179 0.3303 -0.1722
C C7 -0.2864 0.2488 -0.1231
H H4 -0.4266 0.2705 -0.1144
C C8 -0.1482 0.1785 -0.1001
C C9 -0.2105 0.1420 -0.0644
H H5 -0.3497 0.1628 -0.0550
C C10 -0.0692 0.0757 -0.0428
C C11 -0.0894 0.0326 -0.0057
C C12 0.0615 0.3090 -0.2091
H H6 -0.0709 0.3331 -0.2207
H H7 0.0468 0.2025 -0.2021
C C13 0.2470 0.3284 -0.2365
H H8 0.2684 0.4356 -0.2429
H H9 0.3787 0.2968 -0.2260
C C14 0.2088 0.2371 -0.2704
H H10 0.0705 0.2636 -0.2795
H H11 0.1966 0.1298 -0.2640
C C15 0.3803 0.2590 -0.3003
H H12 0.3969 0.3667 -0.3063
H H13 0.5179 0.2281 -0.2917
C C16 0.3310 0.1703 -0.3341
H H14 0.1916 0.2000 -0.3422
H H15 0.3163 0.0626 -0.3280
C C17 0.4961 0.1908 -0.3648
H H16 0.5130 0.2985 -0.3709
H H17 0.6352 0.1590 -0.3571
C C18 0.4389 0.1027 -0.3982
H H18 0.4199 -0.0046 -0.3919
H H19 0.3006 0.1357 -0.4060
C C19 0.6053 0.1206 -0.4293
H H20 0.6243 0.2280 -0.4356
H H21 0.7438 0.0877 -0.4215
C C20 0.5454 0.0315 -0.4624
H H22 0.4087 0.0661 -0.4705
H H23 0.5232 -0.0755 -0.4560
C C21 0.7129 0.0469 -0.4927
H H24 0.8477 0.0102 -0.4851
H H25 0.6662 -0.0119 -0.5133
H H26 0.7339 0.1524 -0.4995
S S2 -0.2927 0.0455 0.0271
C C22 -0.1378 -0.0415 0.0581
C C23 -0.2035 -0.0757 0.0925
H H27 -0.3422 -0.0521 0.1016
C C24 -0.0631 -0.1470 0.1145
C C25 -0.1246 -0.1889 0.1500
H H28 -0.2639 -0.1685 0.1594
C C26 0.0123 -0.2587 0.1715
C C27 0.2210 -0.2856 0.1574
H H29 0.3179 -0.3303 0.1722
C C28 0.2864 -0.2488 0.1231
H H30 0.4266 -0.2705 0.1144
C C29 0.1482 -0.1785 0.1001
C C30 0.2105 -0.1420 0.0644
H H31 0.3497 -0.1628 0.0550
C C31 0.0692 -0.0757 0.0428
C C32 0.0894 -0.0326 0.0057
C C33 -0.0615 -0.3090 0.2091
H H32 0.0709 -0.3331 0.2207
H H33 -0.0468 -0.2025 0.2021
C C34 -0.2470 -0.3284 0.2365
H H34 -0.2684 -0.4356 0.2429
H H35 -0.3787 -0.2968 0.2260
C C35 -0.2088 -0.2371 0.2704
H H36 -0.0705 -0.2636 0.2795
H H37 -0.1966 -0.1298 0.2640
C C36 -0.3803 -0.2590 0.3003
H H38 -0.3969 -0.3667 0.3063
H H39 -0.5179 -0.2281 0.2917
C C37 -0.3310 -0.1703 0.3341
H H40 -0.1916 -0.2000 0.3422
H H41 -0.3163 -0.0626 0.3280
C C38 -0.4961 -0.1908 0.3648
H H42 -0.5130 -0.2985 0.3709
H H43 -0.6352 -0.1590 0.3571
C C39 -0.4389 -0.1027 0.3982
H H44 -0.4199 0.0046 0.3919
H H45 -0.3006 -0.1357 0.4060
C C40 -0.6053 -0.1206 0.4293
H H46 -0.6243 -0.2280 0.4356
H H47 -0.7438 -0.0877 0.4215
C C41 -0.5454 -0.0315 0.4624
H H48 -0.4087 -0.0661 0.4705
H H49 -0.5232 0.0755 0.4560
C C42 -0.7129 -0.0469 0.4927
H H50 -0.8477 -0.0102 0.4851
H H51 -0.6662 0.0119 0.5133
H H52 -0.7339 -0.1524 0.4995
S S3 0.2068 0.3825 0.0125
C C43 0.3603 0.3718 0.0504
C C44 0.2934 0.3039 0.0817
H H53 0.1546 0.2567 0.0845
C C45 0.4328 0.3046 0.1102
C C46 0.3700 0.2397 0.1436
H H54 0.2306 0.1941 0.1471
C C47 0.5060 0.2405 0.1715
C C48 0.7149 0.3059 0.1657
H H55 0.8111 0.3040 0.1844
C C49 0.7815 0.3716 0.1340
H H56 0.9218 0.4164 0.1312
C C50 0.6443 0.3743 0.1050
C C51 0.7078 0.4441 0.0722
H H57 0.8472 0.4898 0.0688
C C52 0.5675 0.4460 0.0448
C C53 0.5891 0.5128 0.0098
C C54 0.4308 0.1758 0.2078
H H58 0.4920 0.2800 0.2067
H H59 0.5414 0.1124 0.2166
C C55 0.2420 0.1700 0.2348
H H60 0.1268 0.2287 0.2257
H H61 0.1864 0.0651 0.2376
C C56 0.3027 0.2323 0.2712
H H62 0.3694 0.3340 0.2676
H H63 0.4114 0.1689 0.2806
C C57 0.1188 0.2407 0.2990
H H64 0.0072 0.3011 0.2893
H H65 0.0556 0.1387 0.3035
C C58 0.1853 0.3094 0.3344
H H66 0.2516 0.4105 0.3296
H H67 0.2958 0.2479 0.3440
C C59 0.0063 0.3224 0.3627
H H68 -0.1057 0.3828 0.3531
H H69 -0.0583 0.2214 0.3681
C C60 0.0788 0.3939 0.3973
H H70 0.1922 0.3341 0.4066
H H71 0.1417 0.4954 0.3919
C C61 -0.0996 0.4059 0.4263
H H72 -0.2131 0.4659 0.4171
H H73 -0.1628 0.3045 0.4318
C C62 -0.0240 0.4776 0.4608
H H74 0.0360 0.5800 0.4555
H H75 0.0918 0.4190 0.4697
C C63 -0.1999 0.4859 0.4896
H H76 -0.2574 0.3847 0.4955
H H77 -0.1430 0.5331 0.5110
H H78 -0.3141 0.5452 0.4811
S S4 0.7932 0.6175 -0.0125
C C64 0.6397 0.6282 -0.0504
C C65 0.7066 0.6961 -0.0817
H H79 0.8454 0.7433 -0.0845
C C66 0.5672 0.6954 -0.1102
C C67 0.6300 0.7603 -0.1436
H H80 0.7694 0.8059 -0.1471
C C68 0.4940 0.7595 -0.1715
C C69 0.2851 0.6941 -0.1657
H H81 0.1889 0.6960 -0.1844
C C70 0.2185 0.6284 -0.1340
H H82 0.0782 0.5836 -0.1312
C C71 0.3557 0.6257 -0.1050
C C72 0.2922 0.5559 -0.0722
H H83 0.1528 0.5102 -0.0688
C C73 0.4325 0.5540 -0.0448
C C74 0.4109 0.4872 -0.0098
C C75 0.5692 0.8242 -0.2078
H H84 0.5080 0.7200 -0.2067
H H85 0.4586 0.8876 -0.2166
C C76 0.7580 0.8300 -0.2348
H H86 0.8732 0.7713 -0.2257
H H87 0.8136 0.9349 -0.2376
C C77 0.6973 0.7677 -0.2712
H H88 0.6306 0.6660 -0.2676
H H89 0.5886 0.8311 -0.2806
C C78 0.8812 0.7593 -0.2990
H H90 0.9928 0.6989 -0.2893
H H91 0.9444 0.8613 -0.3035
C C79 0.8147 0.6906 -0.3344
H H92 0.7484 0.5895 -0.3296
H H93 0.7042 0.7521 -0.3440
C C80 0.9937 0.6776 -0.3627
H H94 1.1057 0.6172 -0.3531
H H95 1.0583 0.7786 -0.3681
C C81 0.9212 0.6061 -0.3973
H H96 0.8078 0.6659 -0.4066
H H97 0.8583 0.5046 -0.3919
C C82 1.0996 0.5941 -0.4263
H H98 1.2131 0.5341 -0.4171
H H99 1.1628 0.6955 -0.4318
C C83 1.0240 0.5224 -0.4608
H H100 0.9640 0.4200 -0.4555
H H101 0.9082 0.5810 -0.4697
C C84 1.1999 0.5141 -0.4896
H H102 1.2574 0.6153 -0.4955
H H103 1.1430 0.4669 -0.5110
H H104 1.3141 0.4548 -0.4811

_chemical_name_systematic        
"2,9-Didecyldinaphtho[2,3-b:2',3'-f ]thieno[3,2-b]thiophene"
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C10DNTT_on_SiO2_at_25degC
_database_code_depnum_ccdc_archive 'CCDC 2144896'
loop_
_audit_author_name
_audit_author_address
'Felix Talnack'
;TU Dresden, Center for Advancing Electronics Dresden
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_chemical_name_common            C10-DNTT
_chemical_formula_moiety         'C42 H52 S2'
_chemical_formula_sum            'C42 H52 S2'
_chemical_formula_structural     ?
_chemical_melting_point          ?
_chemical_formula_weight         620.96
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   6.0867
_cell_length_b                   8.0301
_cell_length_c                   37.9349
_cell_angle_alpha                90.897
_cell_angle_beta                 86.298
_cell_angle_gamma                90.131
_cell_volume                     1850.040
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_description       thin-film
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0
_diffrn_source                   synchrotron
_diffrn_source_type              'ALBA Beamline BL11 NCD-SWEET'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S S1 -0.2924 0.1094 0.0220
C C1 -0.1367 0.0537 0.0575
C C2 -0.1962 0.0833 0.0923
H H1 -0.3317 0.1372 0.0990
C C3 -0.0543 0.0331 0.1182
C C4 -0.1046 0.0646 0.1546
H H2 -0.2374 0.1209 0.1618
C C5 0.0342 0.0159 0.1799
C C6 0.2294 -0.0709 0.1689
H H3 0.3233 -0.1083 0.1862
C C7 0.2860 -0.1022 0.1341
H H4 0.4199 -0.1588 0.1276
C C8 0.1479 -0.0517 0.1073
C C9 0.2047 -0.0797 0.0711
H H5 0.3380 -0.1355 0.0640
C C10 0.0666 -0.0258 0.0458
C C11 0.0890 -0.0332 0.0079
C C12 -0.0190 0.0583 0.2188
H H6 -0.0412 0.1802 0.2212
H H7 0.1105 0.0299 0.2320
C C13 -0.2186 -0.0277 0.2360
H H8 -0.3481 -0.0052 0.2223
H H9 -0.1935 -0.1495 0.2356
C C14 -0.2666 0.0319 0.2742
H H10 -0.2786 0.1549 0.2745
H H11 -0.1399 0.0027 0.2880
C C15 -0.4738 -0.0391 0.2925
H H12 -0.6006 -0.0136 0.2785
H H13 -0.4598 -0.1618 0.2934
C C16 -0.5200 0.0293 0.3301
H H14 -0.5302 0.1521 0.3291
H H15 -0.3933 0.0021 0.3441
C C17 -0.7271 -0.0360 0.3492
H H16 -0.8543 -0.0106 0.3352
H H17 -0.7164 -0.1586 0.3508
C C18 -0.7690 0.0375 0.3863
H H18 -0.6405 0.0134 0.4001
H H19 -0.7813 0.1600 0.3846
C C19 -0.9760 -0.0289 0.4061
H H20 -1.1046 -0.0047 0.3923
H H21 -0.9639 -0.1514 0.4078
C C20 -1.0150 0.0461 0.4431
H H22 -1.0308 0.1682 0.4414
H H23 -0.8848 0.0240 0.4567
C C21 -1.2167 -0.0231 0.4628
H H24 -1.2007 -0.1437 0.4652
H H25 -1.2343 0.0294 0.4863
H H26 -1.3467 0.0000 0.4497
S S2 0.2924 -0.1094 -0.0220
C C22 0.1367 -0.0537 -0.0575
C C23 0.1962 -0.0833 -0.0923
H H27 0.3317 -0.1372 -0.0990
C C24 0.0543 -0.0331 -0.1182
C C25 0.1046 -0.0646 -0.1546
H H28 0.2374 -0.1209 -0.1618
C C26 -0.0342 -0.0159 -0.1799
C C27 -0.2294 0.0709 -0.1689
H H29 -0.3233 0.1083 -0.1862
C C28 -0.2860 0.1022 -0.1341
H H30 -0.4199 0.1588 -0.1276
C C29 -0.1479 0.0517 -0.1073
C C30 -0.2047 0.0797 -0.0711
H H31 -0.3380 0.1355 -0.0640
C C31 -0.0666 0.0258 -0.0458
C C32 -0.0890 0.0332 -0.0079
C C33 0.0190 -0.0583 -0.2188
H H32 0.0412 -0.1802 -0.2212
H H33 -0.1105 -0.0299 -0.2320
C C34 0.2186 0.0277 -0.2360
H H34 0.3481 0.0052 -0.2223
H H35 0.1935 0.1495 -0.2356
C C35 0.2666 -0.0319 -0.2742
H H36 0.2786 -0.1549 -0.2745
H H37 0.1399 -0.0027 -0.2880
C C36 0.4738 0.0391 -0.2925
H H38 0.6006 0.0136 -0.2785
H H39 0.4598 0.1618 -0.2934
C C37 0.5200 -0.0293 -0.3301
H H40 0.5302 -0.1521 -0.3291
H H41 0.3933 -0.0021 -0.3441
C C38 0.7271 0.0360 -0.3492
H H42 0.8543 0.0106 -0.3352
H H43 0.7164 0.1586 -0.3508
C C39 0.7690 -0.0375 -0.3863
H H44 0.6405 -0.0134 -0.4001
H H45 0.7813 -0.1600 -0.3846
C C40 0.9760 0.0289 -0.4061
H H46 1.1046 0.0047 -0.3923
H H47 0.9639 0.1514 -0.4078
C C41 1.0150 -0.0461 -0.4431
H H48 1.0308 -0.1682 -0.4414
H H49 0.8848 -0.0240 -0.4567
C C42 1.2167 0.0231 -0.4628
H H50 1.2007 0.1437 -0.4652
H H51 1.2343 -0.0294 -0.4863
H H52 1.3467 -0.0000 -0.4497
S S3 0.7942 0.6087 -0.0209
C C43 0.6385 0.5558 -0.0570
C C44 0.6991 0.5868 -0.0915
H H53 0.8354 0.6402 -0.0976
C C45 0.5571 0.5388 -0.1179
C C46 0.6086 0.5719 -0.1539
H H54 0.7422 0.6277 -0.1606
C C47 0.4697 0.5253 -0.1798
C C48 0.2731 0.4392 -0.1696
H H55 0.1791 0.4032 -0.1873
C C49 0.2155 0.4064 -0.1352
H H56 0.0808 0.3504 -0.1292
C C50 0.3536 0.4548 -0.1078
C C51 0.2957 0.4253 -0.0719
H H57 0.1616 0.3698 -0.0653
C C52 0.4340 0.4769 -0.0461
C C53 0.4108 0.4677 -0.0082
C C54 0.5242 0.5695 -0.2183
H H58 0.5524 0.6908 -0.2195
H H59 0.3931 0.5457 -0.2317
C C55 0.7191 0.4795 -0.2365
H H60 0.8499 0.4973 -0.2226
H H61 0.6879 0.3585 -0.2372
C C56 0.7693 0.5408 -0.2741
H H62 0.7874 0.6634 -0.2731
H H63 0.6409 0.5161 -0.2880
C C57 0.9725 0.4657 -0.2932
H H64 1.1008 0.4866 -0.2790
H H65 0.9524 0.3436 -0.2953
C C58 1.0214 0.5358 -0.3302
H H66 1.0376 0.6581 -0.3280
H H67 0.8931 0.5133 -0.3443
C C59 1.2247 0.4665 -0.3500
H H68 1.3534 0.4872 -0.3358
H H69 1.2079 0.3444 -0.3528
C C60 1.2695 0.5418 -0.3864
H H70 1.1396 0.5224 -0.4003
H H71 1.2879 0.6637 -0.3835
C C61 1.4727 0.4714 -0.4069
H H72 1.6028 0.4910 -0.3930
H H73 1.4545 0.3495 -0.4098
C C62 1.5147 0.5482 -0.4433
H H74 1.5366 0.6697 -0.4404
H H75 1.3832 0.5308 -0.4570
C C63 1.7124 0.4753 -0.4638
H H76 1.6904 0.3554 -0.4673
H H77 1.7323 0.5291 -0.4867
H H78 1.8438 0.4937 -0.4505
S S4 0.2058 0.3913 0.0209
C C64 0.3615 0.4442 0.0570
C C65 0.3009 0.4132 0.0915
H H79 0.1646 0.3598 0.0976
C C66 0.4429 0.4612 0.1179
C C67 0.3914 0.4281 0.1539
H H80 0.2578 0.3723 0.1606
C C68 0.5303 0.4747 0.1798
C C69 0.7269 0.5608 0.1696
H H81 0.8209 0.5968 0.1873
C C70 0.7845 0.5936 0.1352
H H82 0.9192 0.6496 0.1292
C C71 0.6464 0.5452 0.1078
C C72 0.7043 0.5747 0.0719
H H83 0.8384 0.6302 0.0653
C C73 0.5660 0.5231 0.0461
C C74 0.5892 0.5323 0.0082
C C75 0.4758 0.4305 0.2183
H H84 0.4476 0.3092 0.2195
H H85 0.6069 0.4543 0.2317
C C76 0.2809 0.5205 0.2365
H H86 0.1501 0.5027 0.2226
H H87 0.3121 0.6415 0.2372
C C77 0.2307 0.4592 0.2741
H H88 0.2126 0.3366 0.2731
H H89 0.3591 0.4839 0.2880
C C78 0.0275 0.5343 0.2932
H H90 -0.1008 0.5134 0.2790
H H91 0.0476 0.6564 0.2953
C C79 -0.0214 0.4642 0.3302
H H92 -0.0376 0.3419 0.3280
H H93 0.1069 0.4867 0.3443
C C80 -0.2247 0.5335 0.3500
H H94 -0.3534 0.5128 0.3358
H H95 -0.2079 0.6556 0.3528
C C81 -0.2695 0.4582 0.3864
H H96 -0.1396 0.4776 0.4003
H H97 -0.2879 0.3363 0.3835
C C82 -0.4727 0.5286 0.4069
H H98 -0.6028 0.5090 0.3930
H H99 -0.4545 0.6505 0.4098
C C83 -0.5147 0.4518 0.4433
H H100 -0.5366 0.3303 0.4404
H H101 -0.3832 0.4692 0.4570
C C84 -0.7124 0.5247 0.4638
H H102 -0.6904 0.6446 0.4673
H H103 -0.7323 0.4709 0.4867
H H104 -0.8438 0.5063 0.4505
