Annulated Thienyl-Vinylene-Thienyl Building Blocks for π-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on π-Conjugation Length and Charge Transport
Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio; Chemistry of Materials 28 (2016) 5772–; doi:10.1021/acs.chemmater.6b02007

data_4003280
_publ_section_title
;
 Annulated Thienyl-Vinylene-Thienyl Building Blocks for \p-Conjugated
 Copolymers: Ring Dimensions and Isomeric Structure Effects on
 \p-Conjugation Length and Charge Transport
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5772
_journal_paper_doi               10.1021/acs.chemmater.6b02007
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C14 H12 S2'
_chemical_formula_sum            'C14 H12 S2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_primary     dual
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_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5548(13)
_cell_length_b                   8.0291(10)
_cell_length_c                   6.8298(9)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.230
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_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
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_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.918
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         4.230
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_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.7773.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.085
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_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         946
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_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                826
_reflns_number_total             946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02007_si_001.cif
_cod_data_source_block           n3294
_cod_database_code               4003280
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.680
_olex2_refinement_description
;
;
_shelx_res_checksum              13018
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