Benzothiazoles-substituted tetraphenylethylenes: synthesis, structure, aggregation-induced emission and biological studies
Keshav, Karunesh; Kumawat, Mukesh Kumar; Srivastava, Rohit; Ravikanth, M.; Materials Chemistry Frontiers 1 (2017) 1207–; doi:10.1039/C6QM00374E

data_1553416
_publ_section_title
;
 Benzothiazoles-substituted tetraphenylethylenes: synthesis, structure,
 aggregation-induced emission and biological studies
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1207
_journal_paper_doi               10.1039/C6QM00374E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C42 H30 N2 O2 S2'
_chemical_formula_sum            'C42 H30 N2 O2 S2'
_chemical_formula_weight         658.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-08 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.330(4)
_cell_angle_beta                 104.4018(16)
_cell_angle_gamma                108.992(3)
_cell_formula_units_Z            4
_cell_length_a                   13.352(4)
_cell_length_b                   16.320(5)
_cell_length_c                   17.943(5)
_cell_measurement_reflns_used    15567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.52
_cell_volume                     3452.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20376
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.121
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         20376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0671P)^2^+2.0729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                15926
_reflns_number_total             18637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qm00374e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1553416