Pyridal[2,1,3]thiadiazole as strong electron-withdrawing and less sterically-hindered acceptor for highly efficient donor–acceptor type NIR materials
Jiang, Jianxia; Li, Xianglong; Hanif, Muddasir; Zhou, Jiadong; Hu, Dehua; Su, Shijian; Xie, Zengqi; Gao, Yu; Yang, Bing; Ma, Yuguang; Journal of Materials Chemistry C 5 (2017) 11053–; doi:10.1039/C7TC03978F

data_7236938
_publ_section_title
;
 Pyridal[2,1,3]thiadiazole as strong electron-withdrawing and less
 sterically-hindered acceptor for highly efficient donor--acceptor type
 NIR materials
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11053
_journal_paper_doi               10.1039/C7TC03978F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C30 H19 N5 S'
_chemical_formula_sum            'C30 H19 N5 S'
_chemical_formula_weight         481.56
_chemical_name_systematic
4-(4-(4-(diphenylamino)phenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)benzonitrile
_chemical_properties_physical    ', Efflorescent'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 144.02(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.21(2)
_cell_length_b                   6.9886(10)
_cell_length_c                   24.593(13)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5350
_cell_measurement_theta_min      7.9650
_cell_volume                     4666(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7825
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.8918
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00123(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   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                1879
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc03978f2.cif
_cod_data_source_block           exp_6238
_cod_original_cell_volume        4666(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236938