Substituent effects of AIE-active α-cyanostilbene-containing triphenylamine derivatives on electrofluorochromic behavior.
Chen, Sin-Yu; Chiu, Ya-Wen; Liou, Guey-Sheng; Nanoscale 11 (2019) 8597–8603; doi:10.1039/c9nr02692d

data_1550849
_publ_section_title
;
 Substituent effects of AIE-active \a-cyanostilbene-containing
 triphenylamine derivatives on electrofluorochromic behavior.
;
_journal_issue                   17
_journal_name_full               Nanoscale
_journal_page_first              8597
_journal_page_last               8603
_journal_paper_doi               10.1039/c9nr02692d
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C29 H23 Br N2 O2'
_chemical_formula_weight         511.40
_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
;
2019-01-29 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                76.742(4)
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_cell_angle_gamma                83.320(4)
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_cell_length_b                   12.4618(5)
_cell_length_c                   17.9846(8)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.7590
_cell_measurement_theta_min      3.6350
_cell_volume                     2402.22(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19911
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_diffrn_reflns_theta_min         3.65
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.400
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_refine_ls_number_parameters     613
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                6241
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nr02692d2.cif
_cod_data_source_block           ic19011
_cod_depositor_comments
'Adding full bibliography for 1550847--1550849.cif.'
_cod_original_cell_volume        2402.22(18)
_cod_database_code               1550849