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_1574025
_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 Cl N2'
_chemical_formula_weight         278.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_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                 96.628(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7299(7)
_cell_length_b                   10.3015(15)
_cell_length_c                   13.5889(19)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      4.23
_cell_volume                     657.69(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12533
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    0.278
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0428P)^2^+0.1018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2211
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08296f2.cif
_cod_data_source_block           NBCl_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574024--1574028.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1574025
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5110