Substituent effect on the solvatochromic behaviour of benzoimidazole based donor–acceptor type fluorescent molecules
Santra, Souvik; Guchhait, Nikhil; New Journal of Chemistry 49 (2025) 16256–16270; doi:10.1039/D5NJ02580J

data_7063964
_publ_section_title
;
 Substituent effect on the solvatochromic behaviour of benzoimidazole
 based donor--acceptor type fluorescent molecules
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16256
_journal_page_last               16270
_journal_paper_doi               10.1039/D5NJ02580J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C25 H18 N2 O'
_chemical_formula_sum            'C25 H18 N2 O'
_chemical_formula_weight         362.41
_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             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.011(2)
_cell_angle_beta                 99.672(2)
_cell_angle_gamma                89.998(2)
_cell_formula_units_Z            8
_cell_length_a                   9.6034(4)
_cell_length_b                   21.4059(10)
_cell_length_c                   18.5722(8)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    141.00
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.20
_cell_volume                     3763.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      141.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0534P)^2^+1.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11111
_reflns_number_total             15416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02580j2.cif
_cod_data_source_block           ss_a
_cod_depositor_comments
'Adding full bibliography for 7063964--7063965.cif.'
_cod_database_code               7063964
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N),
 C00P(H00P), C00Q(H00Q), C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01H(H01H), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025),
 C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034)
;
_shelx_res_checksum              38164
_olex2_submission_special_instructions 'No special instructions were received'