Supplementary Material for PCCP
This journal is © The Owner Societies 2010

data_global

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Paul Tordo'
'Robert Griffin'
'Hakim Karoui'
'Francois Le Moigne'
'Olivier Ouari'
'Egon Rizzato'
'Antal Rockenbauer'
'Olivier Siri'
'Marie-Alice Virolleaud'
'Cedric Ysacco'

_publ_contact_author_name        'Paul Tordo'
_publ_contact_author_email       PAUL.TORDO@UNIV-PROVENCE.FR

_publ_section_title              
;
Properties of dinitroxides
for use in Dynamic Nuclear Polarization
;

# Attachment 'RX_dinitroxide_3.txt1.cif'

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# CCDC
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#
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# crystal, experimental, refinement or atomic coordinate data resulting from
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# CSD entries are Copyright 2010 Cambridge Crystallographic Data Centre. They
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 771509'
#TrackingRef 'RX_dinitroxide_3.txt1.cif'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.6543(1)
_cell_length_b                   13.8276(2)
_cell_length_c                   17.7131(4)
_cell_angle_alpha                109.2943(8)
_cell_angle_beta                 97.6136(9)
_cell_angle_gamma                100.371(2)
_cell_volume                     1480.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2876(5) -0.22699(18) 1.00310(11)
O2 O -0.3415(3) -0.3619(2) 0.70265(13)
O3 O 0.0764(2) -0.43552(14) 0.62289(9)
N1 N 0.1936(4) -0.26227(16) 0.92825(11)
N2 N -0.1640(3) -0.37327(17) 0.68883(11)
C1 C 0.0275(3) -0.33925(17) 0.75330(12)
C2 C 0.0340(5) -0.2267(2) 0.80973(16)
H2A H 0.0619 -0.1799 0.7799
H2B H -0.1033 -0.2254 0.8222
C3 C 0.1908(5) -0.18363(19) 0.88844(15)
C4 C 0.1634(4) -0.37704(18) 0.88281(13)
C5 C 0.0050(4) -0.41214(17) 0.80207(13)
H5A H 0.0156 -0.4813 0.7677
H5B H -0.1340 -0.4198 0.8138
C6 C 0.4141(6) -0.1472(3) 0.8756(2)
H6A H 0.4213 -0.0872 0.8593
H6B H 0.4459 -0.2036 0.8338
H6C H 0.5133 -0.1283 0.9257
C7 C 0.1404(9) -0.0882(3) 0.9475(2)
H7A H 0.1440 -0.0344 0.9243
H7B H 0.2415 -0.0618 0.9980
H7C H 0.0036 -0.1079 0.9577
C8 C 0.3732(5) -0.4019(2) 0.87074(17)
H8A H 0.3531 -0.4763 0.8416
H8B H 0.4640 -0.3818 0.9231
H8C H 0.4350 -0.3635 0.8399
C9 C 0.0708(7) -0.4357(3) 0.93474(18)
H9A H 0.0382 -0.5104 0.9047
H9B H -0.0542 -0.4147 0.9476
H9C H 0.1704 -0.4188 0.9844
C10 C 0.1835(4) -0.3510(2) 0.69785(13)
H10A H 0.2282 -0.2862 0.6881
H10B H 0.3053 -0.3680 0.7222
C11 C -0.1306(3) -0.42568(17) 0.60632(12)
C12 C -0.1531(5) -0.3563(2) 0.55625(15)
H12A H -0.2898 -0.3426 0.5535
H12B H -0.1341 -0.3916 0.5020
H12C H -0.0496 -0.2907 0.5816
C13 C -0.2750(5) -0.5340(2) 0.56585(18)
H13A H -0.4165 -0.5289 0.5671
H13B H -0.2394 -0.5786 0.5945
H13C H -0.2609 -0.5635 0.5101
O4 O 0.0679(4) 0.32861(15) 0.76731(12)
O5 O 0.2122(3) -0.09721(15) 0.66811(16)
O6 O 0.6815(4) 0.04482(18) 0.6588(2)
N3 N 0.1594(3) 0.25259(15) 0.74759(12)
N4 N 0.3732(4) -0.02792(16) 0.67639(16)
C14 C 0.3844(4) 0.08734(18) 0.70584(17)
C15 C 0.2491(4) 0.11019(19) 0.64109(15)
H15A H 0.1156 0.0591 0.6240
H15B H 0.3143 0.0982 0.5940
C16 C 0.2067(4) 0.22110(19) 0.66445(15)
C17 C 0.2729(5) 0.2301(2) 0.81591(15)
C18 C 0.2998(5) 0.1169(2) 0.78339(16)
H18A H 0.3932 0.1067 0.8255
H18B H 0.1654 0.0688 0.7735
C19 C 0.3857(5) 0.3055(2) 0.6606(2)
H19A H 0.4078 0.2869 0.6056
H19B H 0.5110 0.3096 0.6965
H19C H 0.3502 0.3726 0.6772
C20 C 0.0130(5) 0.2150(3) 0.60419(17)
H20A H 0.0357 0.1887 0.5494
H20B H -0.0127 0.2841 0.6160
H20C H -0.1055 0.1683 0.6094
C21 C 0.4830(6) 0.3126(3) 0.8543(2)
H21A H 0.5568 0.2975 0.8978
H21B H 0.4576 0.3818 0.8757
H21C H 0.5653 0.3100 0.8134
C22 C 0.1405(8) 0.2387(3) 0.8805(2)
H22A H 0.2122 0.2253 0.9254
H22B H 0.0090 0.1879 0.8571
H22C H 0.1169 0.3084 0.8998
C23 C 0.6194(5) 0.1249(2) 0.7158(3)
H23A H 0.6523 0.1900 0.7055
H23B H 0.6903 0.1372 0.7708
C24 C 0.5633(5) -0.0549(2) 0.6506(2)
C25 C 0.5178(9) -0.1287(4) 0.5635(3)
H25A H 0.4283 -0.1945 0.5579
H25B H 0.6461 -0.1409 0.5475
H25C H 0.4496 -0.0982 0.5291
C26 C 0.6744(6) -0.0982(3) 0.7073(3)
H26A H 0.5851 -0.1620 0.7057
H26B H 0.7088 -0.0471 0.7620
H26C H 0.8002 -0.1131 0.6902

#END