Molecular engineering of carbazole–acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism
Chen, Pengfei; Yin, Yuanye; Ni, Yingyong; Zhu, Huichao; Huang, Jianyan; Yang, Jiaxiang; Yang, Jianjun; Kong, Lin; CrystEngComm 23 (2021) 2289–2296; doi:10.1039/D1CE00012H

data_7242274
_publ_section_title
;
 Molecular engineering of carbazole--acrylonitrile fluorophores:
 substituent-dependent optical properties and mechanochromism
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2289
_journal_page_last               2296
_journal_paper_doi               10.1039/D1CE00012H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 Br3 N3'
_chemical_formula_sum            'C28 H20 Br3 N3'
_chemical_formula_weight         638.20
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.253(5)
_cell_angle_beta                 93.797(5)
_cell_angle_gamma                100.037(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3087(4)
_cell_length_b                   11.5980(7)
_cell_length_c                   14.7149(8)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    293(2)
_cell_volume                     1210.18(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.955
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10044
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.813
_diffrn_reflns_theta_min         3.920
_exptl_absorpt_coefficient_mu    6.354
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             628
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3381
_reflns_number_total             4366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00012h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7242273--7242277.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H40 Br6 N6'
_cod_original_formula_weight         1276.40
_cod_original_formula_moiety         '2(C28 H20 Br3 N3)'
_cod_original_formula_units_Z            1
_cod_database_code               7242274
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   70.05
_shelx_estimated_absorpt_t_min   23.84
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C24(H24), C21(H21), C11(H11), C22(H22), C12(H12), C27(H27),
 C2(H2), C6(H6), C9(H9), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'