Illuminating weak bonds: non-classical C–H⋯Br hydrogen bonding and bright emission in a BODIPY fluorophore
Al-Ameed, Karrar; El-Ali, H. A. Abdulhadi; Ezzat, Nadia; Obies, Mohammed; New Journal of Chemistry 50 (2026) 2594–2606; doi:10.1039/D5NJ04295J

data_7064240
_publ_section_title
;
 Illuminating weak bonds: non-classical C--H&#x22EF;Br hydrogen bonding
 and bright emission in a BODIPY fluorophore
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2594
_journal_page_last               2606
_journal_paper_doi               10.1039/D5NJ04295J
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C30 H33 B Br2 N2 O2'
_chemical_formula_weight         624.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-08 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.98(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   8.765(4)
_cell_length_c                   16.108(7)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      5.063
_cell_volume                     2889(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.528
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   'multi-scan semiempirical'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1272
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate - Hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.7
_exptl_transmission_factor_min   0.6
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_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^)+(0.0801P)^2^+2.1041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1942
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04295j2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7064240
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.709
_shelx_res_checksum              43450