Dicyanodistyrylbenzene based positional isomers: a comparative study of AIEE and stimuli responsive multicolour fluorescence switching
Ramya, N. K.; Femina, C.; Suresh, Suganya; Mohanakumari, Divya S.; Krishnan, Retheesh; Thomas, Reji; New Journal of Chemistry 46 (2022) 1339–1346; doi:10.1039/D1NJ04489C

data_7061106
_publ_section_title
;
 Dicyanodistyrylbenzene based positional isomers: a comparative study of
 AIEE and stimuli responsive multicolour fluorescence switching
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1339
_journal_page_last               1346
_journal_paper_doi               10.1039/D1NJ04489C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H48 N2 O2'
_chemical_formula_sum            'C40 H48 N2 O2'
_chemical_formula_weight         588.80
_chemical_melting_point          373
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                65.653(2)
_cell_angle_beta                 85.245(2)
_cell_angle_gamma                78.854(2)
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_cell_length_a                   8.3073(3)
_cell_length_b                   14.2311(5)
_cell_length_c                   15.9393(6)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      3.193
_cell_volume                     1684.40(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54338
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.193
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.989
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       Flakes
_exptl_crystal_F_000             636
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dioxane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.199
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_refine_ls_extinction_coef       0.045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5910
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0494P)^2^+0.9062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4321
_reflns_number_total             5910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04489c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061105--7061107.cif.'
_cod_database_code               7061106
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              2370