#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/64/7236452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236452
loop_
_publ_author_name
'Patra, Dhananjaya'
'Lee, Jaehyuk'
'Lee, Jongbok'
'Sredojevic, Dusan N.'
'White, Andrew J. P.'
'Bazzi, Hassan S.'
'Brothers, Edward N.'
'Heeney, Martin'
'Fang, Lei'
'Yoon, Myung-Han'
'Al-Hashimi, Mohammed'
_publ_section_title
;
 Synthesis of low band gap polymers based on
 pyrrolo[3,2-d:4,5-d′]bisthiazole (PBTz) and thienylenevinylene
 (TV) for organic thin-film transistors (OTFTs)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2247
_journal_paper_doi               10.1039/C6TC04763G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C40 H75 N3 S2 Si2'
_chemical_formula_sum            'C40 H75 N3 S2 Si2'
_chemical_formula_weight         718.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-01 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                83.133(2)
_cell_angle_beta                 82.326(2)
_cell_angle_gamma                74.997(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6455(3)
_cell_length_b                   11.9092(3)
_cell_length_c                   25.1027(6)
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8192
_cell_measurement_theta_min      3.0971
_cell_volume                     2179.32(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.894
_diffrn_reflns_theta_min         3.103
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         14167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0207P)²+3.8572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9601
_reflns_number_total             14167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6tc04763g2.cif
_cod_data_source_block           2b
_cod_original_cell_volume        2179.31(12)
_cod_database_code               7236452
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.4429(3) 0.46551(18) 0.28900(8) 0.0200(4) Uani 1 1 d . .
C2 C 0.3284(3) 0.5745(2) 0.29376(10) 0.0179(5) Uani 1 1 d . .
N3 N 0.1983(3) 0.63687(19) 0.26234(9) 0.0215(4) Uani 1 1 d . .
C4 C 0.1175(4) 0.7372(2) 0.28261(10) 0.0218(5) Uani 1 1 d . .
S5 S 0.20330(10) 0.75696(6) 0.34208(3) 0.02373(15) Uani 1 1 d . .
C6 C 0.3530(4) 0.6229(2) 0.33894(10) 0.0202(5) Uani 1 1 d . .
C7 C 0.4943(4) 0.5398(2) 0.36360(10) 0.0199(5) Uani 1 1 d . .
S8 S 0.62715(10) 0.50856(6) 0.41575(3) 0.02339(14) Uani 1 1 d . .
C9 C 0.7360(3) 0.3718(2) 0.39187(10) 0.0186(5) Uani 1 1 d . .
N10 N 0.6754(3) 0.35157(18) 0.34788(9) 0.0200(4) Uani 1 1 d . .
C11 C 0.5443(4) 0.4451(2) 0.33240(10) 0.0185(5) Uani 1 1 d . .
Si12 Si -0.07381(10) 0.85118(6) 0.25316(3) 0.01852(15) Uani 1 1 d . .
C13 C -0.1937(4) 0.7697(3) 0.21676(12) 0.0312(6) Uani 1 1 d . .
H13A H -0.0981 0.7235 0.1912 0.037 Uiso 1 1 calc R U
C14 C -0.2785(6) 0.6818(4) 0.25294(17) 0.0650(14) Uani 1 1 d . .
H14A H -0.3218 0.6345 0.2306 0.098 Uiso 1 1 calc R U
H14B H -0.3812 0.7232 0.2767 0.098 Uiso 1 1 calc R U
H14C H -0.1872 0.6308 0.2748 0.098 Uiso 1 1 calc R U
C15 C -0.3321(6) 0.8521(4) 0.1819(2) 0.0677(14) Uani 1 1 d . .
H15A H -0.3778 0.8065 0.1594 0.102 Uiso 1 1 calc R U
H15B H -0.2729 0.9069 0.1587 0.102 Uiso 1 1 calc R U
H15C H -0.4338 0.8957 0.2052 0.102 Uiso 1 1 calc R U
C16 C 0.0277(4) 0.9553(3) 0.20335(12) 0.0284(6) Uani 1 1 d . .
H16A H -0.0756 1.0155 0.1884 0.034 Uiso 1 1 calc R U
C17 C 0.1449(5) 0.8937(3) 0.15574(14) 0.0456(9) Uani 1 1 d . .
H17A H 0.1977 0.9499 0.1314 0.068 Uiso 1 1 calc R U
H17B H 0.0690 0.8616 0.1362 0.068 Uiso 1 1 calc R U
H17C H 0.2429 0.8303 0.1693 0.068 Uiso 1 1 calc R U
C18 C 0.1369(5) 1.0193(3) 0.23052(15) 0.0428(8) Uani 1 1 d . .
H18A H 0.1892 1.0712 0.2034 0.064 Uiso 1 1 calc R U
H18B H 0.2351 0.9622 0.2475 0.064 Uiso 1 1 calc R U
H18C H 0.0562 1.0654 0.2580 0.064 Uiso 1 1 calc R U
C19 C -0.2108(4) 0.9328(2) 0.31117(11) 0.0232(5) Uani 1 1 d . .
H19A H -0.1208 0.9571 0.3299 0.028 Uiso 1 1 calc R U
C20 C -0.3452(4) 1.0460(3) 0.29291(14) 0.0381(8) Uani 1 1 d . .
H20A H -0.3957 1.0913 0.3240 0.057 Uiso 1 1 calc R U
H20B H -0.4442 1.0273 0.2774 0.057 Uiso 1 1 calc R U
H20C H -0.2819 1.0919 0.2657 0.057 Uiso 1 1 calc R U
C21 C -0.3070(4) 0.8602(3) 0.35408(12) 0.0325(7) Uani 1 1 d . .
H21A H -0.3517 0.9037 0.3860 0.049 Uiso 1 1 calc R U
H21B H -0.2210 0.7864 0.3642 0.049 Uiso 1 1 calc R U
H21C H -0.4098 0.8440 0.3395 0.049 Uiso 1 1 calc R U
Si22 Si 0.91795(10) 0.26150(6) 0.42718(3) 0.01769(14) Uani 1 1 d . .
C23 C 1.0327(4) 0.3459(3) 0.46454(12) 0.0289(6) Uani 1 1 d . .
H23A H 0.9324 0.4035 0.4838 0.035 Uiso 1 1 calc R U
C24 C 1.1493(5) 0.4174(3) 0.42850(15) 0.0488(10) Uani 1 1 d . .
H24A H 1.1889 0.4670 0.4505 0.073 Uiso 1 1 calc R U
H24B H 1.0775 0.4665 0.4009 0.073 Uiso 1 1 calc R U
H24C H 1.2562 0.3647 0.4110 0.073 Uiso 1 1 calc R U
C25 C 1.1424(5) 0.2692(4) 0.50861(15) 0.0469(9) Uani 1 1 d . .
H25A H 1.1867 0.3186 0.5295 0.070 Uiso 1 1 calc R U
H25B H 1.2462 0.2130 0.4917 0.070 Uiso 1 1 calc R U
H25C H 1.0641 0.2271 0.5326 0.070 Uiso 1 1 calc R U
C26 C 0.8011(4) 0.1666(2) 0.47757(11) 0.0230(5) Uani 1 1 d . .
H26A H 0.8971 0.1105 0.4975 0.028 Uiso 1 1 calc R U
C27 C 0.6665(4) 0.2386(3) 0.51922(12) 0.0322(7) Uani 1 1 d . .
H27A H 0.6135 0.1862 0.5459 0.048 Uiso 1 1 calc R U
H27B H 0.5694 0.2937 0.5009 0.048 Uiso 1 1 calc R U
H27C H 0.7308 0.2817 0.5374 0.048 Uiso 1 1 calc R U
C28 C 0.7043(5) 0.0948(3) 0.45034(14) 0.0400(8) Uani 1 1 d . .
H28A H 0.6441 0.0479 0.4780 0.060 Uiso 1 1 calc R U
H28B H 0.7937 0.0431 0.4267 0.060 Uiso 1 1 calc R U
H28C H 0.6131 0.1475 0.4290 0.060 Uiso 1 1 calc R U
C29 C 1.0621(4) 0.1727(2) 0.37271(11) 0.0214(5) Uani 1 1 d . .
H29A H 0.9760 0.1426 0.3549 0.026 Uiso 1 1 calc R U
C30 C 1.1989(5) 0.0650(3) 0.39443(14) 0.0398(8) Uani 1 1 d . .
H30A H 1.2575 0.0170 0.3648 0.060 Uiso 1 1 calc R U
H30B H 1.1356 0.0195 0.4219 0.060 Uiso 1 1 calc R U
H30C H 1.2916 0.0893 0.4105 0.060 Uiso 1 1 calc R U
C31 C 1.1559(4) 0.2427(3) 0.32785(12) 0.0319(7) Uani 1 1 d . .
H31A H 1.2082 0.1943 0.2979 0.048 Uiso 1 1 calc R U
H31B H 1.2531 0.2664 0.3420 0.048 Uiso 1 1 calc R U
H31C H 1.0666 0.3123 0.3149 0.048 Uiso 1 1 calc R U
C32 C 0.4585(4) 0.3905(2) 0.24574(10) 0.0220(5) Uani 1 1 d . .
H32A H 0.3402 0.4084 0.2306 0.026 Uiso 1 1 calc R U
H32B H 0.4846 0.3082 0.2611 0.026 Uiso 1 1 calc R U
C33 C 0.6070(5) 0.4043(3) 0.20002(11) 0.0330(7) Uani 1 1 d . .
H33A H 0.5907 0.3657 0.1689 0.040 Uiso 1 1 calc R U
H33B H 0.5920 0.4884 0.1884 0.040 Uiso 1 1 calc R U
C34 C 0.7995(5) 0.3533(3) 0.21544(15) 0.0414(8) Uani 1 1 d . .
H34A H 0.8104 0.2708 0.2296 0.050 Uiso 1 1 calc R U
H34B H 0.8171 0.3956 0.2451 0.050 Uiso 1 1 calc R U
C35 C 0.9535(5) 0.3575(3) 0.17019(16) 0.0483(10) Uani 1 1 d . .
H35A H 1.0636 0.2976 0.1800 0.058 Uiso 1 1 calc R U
H35B H 0.9184 0.3362 0.1369 0.058 Uiso 1 1 calc R U
C36 C 1.0020(5) 0.4739(3) 0.15797(13) 0.0335(7) Uani 1 1 d . .
H36A H 0.8941 0.5331 0.1461 0.040 Uiso 1 1 calc R U
H36B H 1.0305 0.4974 0.1917 0.040 Uiso 1 1 calc R U
C37 C 1.1605(5) 0.4746(3) 0.11548(14) 0.0431(9) Uani 1 1 d . .
H37A H 1.2573 0.4030 0.1226 0.052 Uiso 1 1 calc R U
H37B H 1.1203 0.4705 0.0800 0.052 Uiso 1 1 calc R U
C38 C 1.2423(5) 0.5778(3) 0.11129(13) 0.0408(8) Uani 1 1 d . .
H38A H 1.2759 0.5853 0.1472 0.049 Uiso 1 1 calc R U
H38B H 1.1485 0.6492 0.1015 0.049 Uiso 1 1 calc R U
C39 C 1.4083(5) 0.5715(3) 0.07075(14) 0.0411(8) Uani 1 1 d . .
H39A H 1.4934 0.4941 0.0770 0.049 Uiso 1 1 calc R U
H39B H 1.3699 0.5764 0.0342 0.049 Uiso 1 1 calc R U
C40 C 1.5104(5) 0.6637(3) 0.07136(14) 0.0457(9) Uani 1 1 d . .
H40A H 1.4263 0.7413 0.0644 0.055 Uiso 1 1 calc R U
H40B H 1.5478 0.6597 0.1079 0.055 Uiso 1 1 calc R U
C41 C 1.6767(5) 0.6545(4) 0.03107(15) 0.0480(9) Uani 1 1 d . .
H41A H 1.7604 0.5770 0.0383 0.058 Uiso 1 1 calc R U
H41B H 1.6387 0.6573 -0.0053 0.058 Uiso 1 1 calc R U
C42 C 1.7818(6) 0.7455(4) 0.02986(16) 0.0503(10) Uani 1 1 d . .
H42A H 1.6981 0.8234 0.0234 0.060 Uiso 1 1 calc R U
H42B H 1.8239 0.7414 0.0658 0.060 Uiso 1 1 calc R U
C43 C 1.9438(5) 0.7352(4) -0.01190(16) 0.0532(10) Uani 1 1 d . .
H43A H 1.9014 0.7379 -0.0477 0.064 Uiso 1 1 calc R U
H43B H 2.0276 0.6576 -0.0051 0.064 Uiso 1 1 calc R U
C44 C 2.0500(6) 0.8260(4) -0.01455(16) 0.0507(10) Uani 1 1 d . .
H44A H 2.0912 0.8244 0.0213 0.061 Uiso 1 1 calc R U
H44B H 1.9674 0.9038 -0.0222 0.061 Uiso 1 1 calc R U
C45 C 2.2143(6) 0.8120(4) -0.05635(18) 0.0564(11) Uani 1 1 d . .
H45A H 2.2949 0.7332 -0.0494 0.068 Uiso 1 1 calc R U
H45B H 2.1725 0.8161 -0.0924 0.068 Uiso 1 1 calc R U
C46 C 2.3241(6) 0.9004(4) -0.0579(2) 0.0640(13) Uani 1 1 d . .
H46A H 2.3621 0.8992 -0.0217 0.077 Uiso 1 1 calc R U
H46B H 2.2466 0.9791 -0.0671 0.077 Uiso 1 1 calc R U
C47 C 2.4934(6) 0.8779(4) -0.0990(2) 0.0851(18) Uani 1 1 d . .
H47A H 2.5600 0.9377 -0.0983 0.128 Uiso 1 1 calc R U
H47B H 2.4567 0.8809 -0.1351 0.128 Uiso 1 1 calc R U
H47C H 2.5721 0.8007 -0.0897 0.128 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 C11 105.2(2)
C2 N1 C32 126.9(2)
C11 N1 C32 127.9(2)
N3 C2 N1 130.1(2)
N3 C2 C6 118.1(2)
N1 C2 C6 111.8(2)
C4 N3 C2 109.6(2)
N3 C4 S5 113.9(2)
N3 C4 Si12 124.7(2)
S5 C4 Si12 121.35(15)
C6 S5 C4 89.80(13)
C2 C6 C7 105.8(2)
C2 C6 S5 108.50(19)
C7 C6 S5 145.7(2)
C11 C7 C6 106.5(2)
C11 C7 S8 107.89(19)
C6 C7 S8 145.6(2)
C7 S8 C9 89.88(12)
N10 C9 S8 114.30(18)
N10 C9 Si22 122.73(19)
S8 C9 Si22 122.94(15)
C9 N10 C11 109.3(2)
N10 C11 N1 130.7(2)
N10 C11 C7 118.6(2)
N1 C11 C7 110.7(2)
C13 Si12 C4 105.62(13)
C13 Si12 C19 117.01(13)
C4 Si12 C19 106.47(12)
C13 Si12 C16 109.69(14)
C4 Si12 C16 108.52(13)
C19 Si12 C16 109.17(13)
C14 C13 C15 111.4(3)
C14 C13 Si12 114.2(2)
C15 C13 Si12 112.1(2)
C18 C16 C17 110.6(3)
C18 C16 Si12 111.9(2)
C17 C16 Si12 111.9(2)
C20 C19 C21 110.3(2)
C20 C19 Si12 113.2(2)
C21 C19 Si12 115.12(19)
C29 Si22 C9 105.27(12)
C29 Si22 C26 110.15(12)
C9 Si22 C26 107.53(12)
C29 Si22 C23 117.45(13)
C9 Si22 C23 106.88(13)
C26 Si22 C23 109.04(13)
C24 C23 C25 110.3(3)
C24 C23 Si22 114.8(2)
C25 C23 Si22 112.9(2)
C28 C26 C27 110.1(2)
C28 C26 Si22 112.3(2)
C27 C26 Si22 111.61(19)
C30 C29 C31 110.6(2)
C30 C29 Si22 113.4(2)
C31 C29 Si22 114.57(19)
N1 C32 C33 113.7(2)
C34 C33 C32 113.7(2)
C33 C34 C35 115.9(3)
C36 C35 C34 115.3(3)
C37 C36 C35 114.5(3)
C38 C37 C36 116.4(3)
C37 C38 C39 114.7(3)
C40 C39 C38 116.2(3)
C41 C40 C39 115.1(3)
C42 C41 C40 116.9(3)
C43 C42 C41 115.3(3)
C42 C43 C44 116.5(3)
C43 C44 C45 115.2(3)
C46 C45 C44 115.3(4)
C45 C46 C47 112.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.374(3)
N1 C11 1.383(3)
N1 C32 1.460(3)
C2 N3 1.360(3)
C2 C6 1.387(3)
N3 C4 1.322(3)
C4 S5 1.772(3)
C4 Si12 1.884(3)
S5 C6 1.710(3)
C6 C7 1.418(4)
C7 C11 1.393(3)
C7 S8 1.711(3)
S8 C9 1.762(3)
C9 N10 1.323(3)
C9 Si22 1.884(2)
N10 C11 1.348(3)
Si12 C13 1.874(3)
Si12 C19 1.889(3)
Si12 C16 1.890(3)
C13 C14 1.520(5)
C13 C15 1.534(5)
C16 C18 1.533(4)
C16 C17 1.534(5)
C19 C20 1.531(4)
C19 C21 1.531(4)
Si22 C29 1.882(3)
Si22 C26 1.885(3)
Si22 C23 1.887(3)
C23 C24 1.527(4)
C23 C25 1.540(5)
C26 C28 1.533(4)
C26 C27 1.535(4)
C29 C30 1.526(4)
C29 C31 1.533(4)
C32 C33 1.528(4)
C33 C34 1.523(5)
C34 C35 1.529(4)
C35 C36 1.512(4)
C36 C37 1.505(4)
C37 C38 1.504(4)
C38 C39 1.508(4)
C39 C40 1.506(5)
C40 C41 1.504(5)
C41 C42 1.502(5)
C42 C43 1.501(5)
C43 C44 1.502(5)
C44 C45 1.513(5)
C45 C46 1.501(5)
C46 C47 1.529(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339715
