Design and characterization of methoxy modified organic semiconductors based on phenyl[1]benzothieno[3,2-b][1]benzothiophene
Yao, Chao; Chen, Xiaolong; He, Yaowu; Guo, Yitong; Murtaza, Imran; Meng, Hong; RSC Adv. 7 (2017) 5514–; doi:10.1039/C6RA28074A

data_7227473
_publ_section_title
;
 Design and characterization of methoxy modified organic semiconductors
 based on phenyl[1]benzothieno[3,2-b][1]benzothiophene
;
_journal_issue                   9
_journal_name_full               'RSC Adv.'
_journal_page_first              5514
_journal_paper_doi               10.1039/C6RA28074A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C2.38 H1.7 O0.17 S0.17'
_chemical_formula_weight         38.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            47
_cell_length_a                   7.5863(5)
_cell_length_b                   6.0552(4)
_cell_length_c                   46.173(3)
_cell_measurement_temperature    299(2)
_cell_volume                     2121.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            23574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.329
_diffrn_reflns_theta_min         3.829
_exptl_absorpt_coefficient_mu    2.466
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0382P)^2^+4.6206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1662
_reflns_number_total             1946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra28074a2.cif
_cod_data_source_block           pbca
_cod_original_formula_sum        'C2.38 H1.70 O0.17 S0.17'
_cod_database_code               7227473
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              97532