Photophysical properties of some novel tetraphenylimidazole derived BODIPY based fluorescent molecular rotors.
Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Kumar, Yogesh; Pandey, Daya Shankar; Dalton transactions (Cambridge, England : 2003) 49 (2020) 438–452; doi:10.1039/c9dt04177j

data_7703125
_publ_section_title
;
 Photophysical properties of some novel tetraphenylimidazole derived
 BODIPY based fluorescent molecular rotors.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              438
_journal_page_last               452
_journal_paper_doi               10.1039/c9dt04177j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H23 B Cl2 F2 N4 O'
_chemical_formula_sum            'C36 H23 B Cl2 F2 N4 O'
_chemical_formula_weight         647.29
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-03 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.534(2)
_cell_angle_beta                 103.397(2)
_cell_angle_gamma                104.401(2)
_cell_formula_units_Z            2
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_cell_length_b                   13.2433(9)
_cell_length_c                   13.9708(9)
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_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.24
_cell_volume                     1575.80(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         3.066
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Needle
_exptl_crystal_F_000             664
_refine_diff_density_max         0.403
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0456P)^2^+0.8721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5029
_reflns_number_total             7265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04177j2.cif
_cod_data_source_block           HPIB4
_cod_database_code               7703125
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              9673