Chiral bowl-shaped thiazole-embedded B(III)-azatriphyrins(2.1.1): a nonaromatic platform <i>via</i> triple core-modification.
Zhang, Lei; Wu, Qinghua; Li, Zhongxin; Gu, Wenxin; Kang, Zhengxin; Wang, Hua; Wang, Long; Shang, Yingjian; Jiao, Lijuan; Hao, Erhong; Chemical communications (Cambridge, England) 62 (2026) 6969–6973; doi:10.1039/d6cc00989a

data_7135706
_publ_section_title
;
 Chiral bowl-shaped thiazole-embedded B(III)-azatriphyrins(2.1.1): a
 nonaromatic platform <i>via</i> triple core-modification.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6969
_journal_page_last               6973
_journal_paper_doi               10.1039/d6cc00989a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C30 H14 B F5 N4 S'
_chemical_formula_sum            'C30 H14 B F5 N4 S'
_chemical_formula_weight         568.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-02-14 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8353(3)
_cell_length_b                   16.2211(2)
_cell_length_c                   16.1661(3)
_cell_measurement_reflns_used    77846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.59
_cell_volume                     4902.71(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       phi_scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68883
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56852
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.412
_diffrn_reflns_theta_max         24.514
_diffrn_reflns_theta_min         1.611
_diffrn_source                   'SSRF, Beamline BL17B'
_exptl_absorpt_coefficient_mu    0.186
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.701
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3628
_reflns_number_total             8903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00989a2.cif
_cod_data_source_block           shelxt
_cod_database_code               7135706
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C61(H61), C60(H60), C58(H58), C51(H51), C57(H57), C59(H59),
 C39(H39), C42(H42), C45(H45), C52(H52), C43(H43), C44(H44), C15(H15), C16(H16),
  C48(H48), C23(H23), C1(H1), C10(H10), C11(H11), C19(H19), C22(H22), C20(H20),
 C21(H21), C4(H4), C7(H7), C5(H5), C6(H6)
;
_shelx_res_checksum              76974
_olex2_submission_special_instructions 'No special instructions were received'