Novel organoboron compounds derived from thieno[3,2-b]thiophene and triphenylamine units for OLED devices
G. Turkoglu; M. E. Cinar; A. Buyruk; E. Tekin; S. P. Mucur; K. Kaya; T. Ozturk; Journal of Materials Chemistry C 4 (2016) 6045–6053; doi:10.1039/C6TC01285J

data_7234871
_publ_section_title
;
 Novel organoboron compounds derived from thieno[3,2-b]thiophene and
 triphenylamine units for OLED devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6045
_journal_page_last               6053
_journal_paper_doi               10.1039/C6TC01285J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C31 H23 N O S2'
_chemical_formula_weight         489.62
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.766(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4920(15)
_cell_length_b                   9.2655(5)
_cell_length_c                   22.1072(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4806.4(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             2048
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+7.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3863
_reflns_number_total             4231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6045.cif
_cod_data_source_block           tpatt
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234871
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-4
_shelx_res_checksum              13017
_shelx_hkl_checksum              75626