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_7061105
_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_name_systematic
(2Z,2'Z)-2,2'-(1,4-phenylene)bis(3-(4-(octyloxy)phenyl)acrylonitrile)
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-08 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.239(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.4315(17)
_cell_length_b                   7.1569(3)
_cell_length_c                   6.7041(3)
_cell_measurement_reflns_used    280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1746.67(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3435
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.140
_diffrn_reflns_theta_min         2.798
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Flake
_exptl_crystal_F_000             636
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dioxane'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1053
_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^)+(0.0798P)^2^+0.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2076
_reflns_number_total             3435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04489c2.cif
_cod_data_source_block           shelx
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061105
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14396