B ← N Lewis pair fusion of [6]helicene: one way to integrate circularly polarized luminescence with two-photon absorption.
Wang, Min; Liu, Zhi-Qiang; Zhao, Cui-Hua; Chemical science 17 (2026) 6426–6437; doi:10.1039/d5sc08697c

data_1576446
_publ_section_title
;
 B &#x2190; N Lewis pair fusion of [6]helicene: one way to integrate
 circularly polarized luminescence with two-photon absorption.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6426
_journal_page_last               6437
_journal_paper_doi               10.1039/d5sc08697c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C43 H28 B N'
_chemical_formula_sum            'C43 H28 B N'
_chemical_formula_weight         569.47
_chemical_name_systematic        PhBPy-HC
_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             2024-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.046(12)
_cell_angle_beta                 92.561(12)
_cell_angle_gamma                108.743(11)
_cell_formula_units_Z            4
_cell_length_a                   14.347(3)
_cell_length_b                   14.439(3)
_cell_length_c                   15.615(3)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      68.132
_cell_measurement_theta_min      3.221
_cell_volume                     2929.0(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1795
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22605
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.1643
_exptl_absorpt_correction_T_min  0.0570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.3469.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0098(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4140
_reflns_number_total             10122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08697c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1576446--1576447.cif.'
_cod_original_cell_volume        2929.1(10)
_cod_database_code               1576446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C50(H50), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
  C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
;
_shelx_res_checksum              2937
_olex2_submission_special_instructions 'No special instructions were received'