Aggregation-induced emission and reversible mechanochromic luminescence of carbazole-based triphenylacrylonitrile derivatives
Zhan, Yong; Gong, Peng; Yang, Peng; Jin, Zhe; Bao, Ying; Li, Ying; Xu, Yongnan; RSC Adv. 6 (2016) 32697–; doi:10.1039/C6RA03310E

data_7224820
_publ_section_title
;
 Aggregation-induced emission and reversible mechanochromic luminescence
 of carbazole-based triphenylacrylonitrile derivatives
;
_journal_issue                   39
_journal_name_full               'RSC Adv.'
_journal_page_first              32697
_journal_paper_doi               10.1039/C6RA03310E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C43 H40 N2'
_chemical_formula_weight         584.77
_chemical_melting_point          424
_chemical_name_systematic
(E)-2-(4-(2-(9-octyl-9H-carbazol-3-yl)vinyl)phenyl)-3,3-diphenylacrylonitrile
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-02 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0380(6)
_cell_length_b                   14.1246(7)
_cell_length_c                   20.2492(10)
_cell_measurement_temperature    288(2)
_cell_volume                     3398.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19358
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'slow solvent evaporation'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0041(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0724P)^2^+2.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             3480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra03310e2.cif
_cod_data_source_block           c
_cod_database_code               7224820
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41221