Mechanistic investigation on cellular internalization triggering structure-induced conformational modulation of boron-nitrogen luminogens.
Parui, Retwik; Roy, Hirakjyoti; Meher, Niranjan; Ghosh, Siddhartha Sankar; Iyer, Parameswar Krishnan; Chemical science 16 (2025) 6023–6034; doi:10.1039/d4sc08296f

data_1574027
_publ_section_title
;
 Mechanistic investigation on cellular internalization triggering
 structure-induced conformational modulation of boron-nitrogen luminogens.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6023
_journal_page_last               6034
_journal_paper_doi               10.1039/d4sc08296f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C16 H12 B Br N2'
_chemical_formula_weight         323.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.356(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.963(9)
_cell_length_b                   6.412(4)
_cell_length_c                   16.767(11)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.43
_cell_volume                     1392.5(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34504
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0428
_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^)+(0.1000P)^2^+0.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2359
_reflns_number_total             2791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08296f2.cif
_cod_data_source_block           TEST_0m_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574024--1574028.cif.'
_cod_original_cell_volume        1392.6(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574027
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              33701