A highly fluorescent bora[6]helicene exhibiting circularly polarized light emission.
Schnitzlein, Matthias; Shoyama, Kazutaka; Würthner, Frank; Chemical science 15 (2024) 2984–2989; doi:10.1039/d3sc05171d

data_1570703
_publ_section_title
;
 A highly fluorescent bora[6]helicene exhibiting circularly polarized
 light emission.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2984
_journal_page_last               2989
_journal_paper_doi               10.1039/d3sc05171d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C54 H45 N3 O4, C34 H19 B'
_chemical_formula_sum            'C88 H64 B N3 O4'
_chemical_formula_weight         1238.23
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-23 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.99(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.86(2)
_cell_length_b                   14.399(15)
_cell_length_c                   16.935(17)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.099
_cell_measurement_theta_min      1.414
_cell_volume                     6264(11)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'costum designed PXII GUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180\deg \p scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.2593
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91085
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         23.099
_diffrn_reflns_theta_min         1.414
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.3558
_refine_ls_R_factor_gt           0.1427
_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^)+(0.1427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3528
_refine_ls_wR_factor_ref         0.4546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2705
_reflns_number_total             12534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05171d2.cif
_cod_data_source_block           MAS223X_a
_cod_depositor_comments
'Adding full bibliography for 1570701--1570703.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570703
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              54759
_shelx_hkl_checksum              47552