Structural modulations: unraveling the impact of benzothiazole positions on the optical properties of carbazole–cyanostilbenes
Afrin, A.; P, Chinna Ayya Swamy; CrystEngComm 27 (2025) 3664–3674; doi:10.1039/D5CE00132C

data_7250629
_publ_section_title
;
 Structural modulations: unraveling the impact of benzothiazole positions
 on the optical properties of carbazole--cyanostilbenes
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3664
_journal_page_last               3674
_journal_paper_doi               10.1039/D5CE00132C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C34 H29 N3 S'
_chemical_formula_weight         511.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-27 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.387(4)
_cell_angle_beta                 94.491(4)
_cell_angle_gamma                97.680(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1139(6)
_cell_length_b                   10.7892(8)
_cell_length_c                   14.2581(10)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.27
_cell_volume                     1354.17(17)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_min         1.948
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2151
_reflns_number_total             4900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00132c2.cif
_cod_data_source_block           shelx
_cod_database_code               7250629
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              43614