# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics # This journal is © The Owner Societies 2011 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'King, Matthew' 'Blanton, Thomas' 'Korter, Timothy' _publ_contact_author_name 'Korter, Timothy' _publ_contact_author_email tmkorter@syr.edu _publ_section_title ; Revealing the true crystal structure of L-phenylalanine using solid-state density functional theory ; # Attachment '- LPHEN.cif' data_LPHEN _database_code_depnum_ccdc_archive 'CCDC 842118' #TrackingRef '- LPHEN.cif' _chemical_formula_sum 'C9 H11 N1 O2' _chemical_name_systematic ; L-Phenylalanine ; _refine_special_details ; Structure calculation by solid-state density functional theory ; _symmetry_space_group_name_H-M P2 _symmetry_Int_Tables_number 3 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z _cell_length_a 8.74074 _cell_length_b 6.04118 _cell_length_c 31.39407 _cell_angle_alpha 90.0000 _cell_angle_beta 97.7452 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.45104 0.70523 0.45107 O2 O 0.5964 0.39164 0.45523 N1 N 0.20521 0.43703 0.46583 C1 C 0.46903 0.49668 0.44856 C2 C 0.31769 0.36559 0.43636 C3 C 0.2428 0.41039 0.3898 C4 C 0.34312 0.35857 0.35533 C5 C 0.37349 0.5246 0.32609 C6 C 0.46129 0.48051 0.29284 C7 C 0.52215 0.26811 0.28865 C8 C 0.49351 0.10113 0.31759 C9 C 0.4043 0.1456 0.35061 H1 H 0.25959 0.43166 0.49773 H2 H 0.16773 0.60006 0.45887 H3 H 0.10393 0.33073 0.46154 H4 H 0.33878 0.18733 0.44166 H5 H 0.20811 0.586 0.38751 H6 H 0.13535 0.31238 0.38424 H7 H 0.32563 0.68988 0.32931 H8 H 0.4835 0.61089 0.27025 H9 H 0.59318 0.2348 0.26325 H10 H 0.54226 -0.06393 0.31465 H11 H 0.38345 0.0139 0.37315 O3 O -0.0499 0.19442 0.45068 O4 O 0.09888 -0.11495 0.45344 N2 N -0.29266 -0.06221 0.46974 C10 C -0.03045 -0.0138 0.44953 C11 C -0.18011 -0.15176 0.44208 C12 C -0.25796 -0.13941 0.39514 C13 C -0.18193 -0.44295 0.34623 C14 C -0.10313 -0.51482 0.31267 C15 C -0.0028 -0.37156 0.29484 C16 C 0.01923 -0.15509 0.31083 C17 C -0.0606 -0.08357 0.34412 C18 C -0.16332 -0.22515 0.36184 H12 H -0.26174 -0.55407 0.35975 H13 H -0.12182 -0.68249 0.29995 H14 H 0.05729 -0.42957 0.26856 H15 H 0.0967 -0.04092 0.29716 H16 H -0.04638 0.08608 0.35616 H17 H -0.24105 -0.06322 0.50197 H18 H -0.3251 0.09997 0.46083 H19 H -0.3964 -0.1637 0.46537 H20 H -0.15633 -0.3255 0.45124 H21 H -0.28772 0.03573 0.38844 H22 H -0.3673 -0.23229 0.39299 O9 O 0.13577 -0.02655 0.04616 O10 O -0.00565 -0.34064 0.04917 N5 N -0.2669 -0.07603 0.03101 C37 C 0.01343 -0.13181 0.05151 C38 C -0.12935 0.00009 0.06127 C39 C -0.16708 -0.03484 0.1074 C40 C -0.04065 0.03328 0.14266 C41 C 0.02129 -0.1242 0.17324 C42 C 0.13646 -0.06671 0.20689 C43 C 0.19111 0.15127 0.21075 C44 C 0.13089 0.30935 0.18034 C45 C 0.01601 0.25174 0.14649 H45 H -0.36451 0.02977 0.03484 H46 H -0.24081 -0.07156 -0.00064 H47 H -0.29719 -0.23852 0.03845 H48 H -0.11297 0.17734 0.05507 H49 H -0.27376 0.05882 0.11017 H50 H -0.19522 -0.21123 0.11114 H51 H -0.02352 -0.29308 0.17067 H52 H 0.1857 -0.19265 0.22977 H53 H 0.28086 0.19757 0.2369 H54 H 0.17664 0.47789 0.18266 H55 H -0.02875 0.37684 0.12272 O11 O -0.36013 -0.5229 0.04559 O12 O -0.50473 -0.83406 0.04812 N6 N -0.76573 -0.57495 0.03107 C46 C -0.48426 -0.62585 0.05022 C47 C -0.62608 -0.49164 0.05963 C48 C -0.65861 -0.51869 0.10636 C49 C -0.53767 -0.4246 0.14044 C50 C -0.41097 -0.55319 0.15853 C51 C -0.30439 -0.47035 0.19212 C52 C -0.32299 -0.25631 0.20815 C53 C -0.44793 -0.12617 0.18995 C54 C -0.55376 -0.20898 0.15616 H56 H -0.86429 -0.47175 0.03539 H57 H -0.74348 -0.57282 -0.00096 H58 H -0.79255 -0.73698 0.03944 H59 H -0.61176 -0.31512 0.05239 H60 H -0.77019 -0.43733 0.1085 H61 H -0.67434 -0.69705 0.11198 H62 H -0.39816 -0.72171 0.14678 H63 H -0.20693 -0.57322 0.20583 H64 H -0.24035 -0.19292 0.23461 H65 H -0.46508 0.03984 0.2023 H66 H -0.65215 -0.10783 0.14246 #END