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_7234872
_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            'C41 H36 B N O2 S2'
_chemical_formula_weight         649.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.316(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.895(11)
_cell_length_b                   11.540(3)
_cell_length_c                   16.393(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7004(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 V2014.11-0'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 2.4'
_computing_publication_material  'Mercury CSD 2.4'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker_D8_VENTURE
_diffrn_measurement_method       '\w and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            106067
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.309
_diffrn_source                   Sealed_Tube
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            clear_colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       rod_like
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.933
_exptl_transmission_factor_min   0.922
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 6062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14161
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+8.8531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                13133
_reflns_number_total             14161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6045.cif
_cod_data_source_block           TPATTBOMEmes
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7234872
_shelxl_version_number           2014/6
_shelx_res_checksum              47007
_shelx_hkl_checksum              71233