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_7061107
_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          419
_chemical_name_common            Cyanostilbene
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.532(2)
_cell_angle_beta                 93.486(2)
_cell_angle_gamma                103.5810(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9341(3)
_cell_length_b                   6.9886(3)
_cell_length_c                   18.4291(10)
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.013
_cell_volume                     862.48(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER D8 QUEST ECO'
_diffrn_measurement_method       'W Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6361
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    None
_exptl_crystal_description       Flakes
_exptl_crystal_F_000             318
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0723P)^2^+0.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2069
_reflns_number_total             3104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04489c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'None' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061105--7061107.cif.
;
_cod_database_code               7061107
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53240