Boosting quantum yields and circularly polarized luminescence of penta- and hexahelicenes by doping with two BN-groups.
Appiarius, Yannik; Míguez-Lago, Sandra; Puylaert, Pim; Wolf, Noah; Kumar, Sourabh; Molkenthin, Martin; Miguel, Delia; Neudecker, Tim; Juríček, Michal; Campaña, Araceli G; Staubitz, Anne; Chemical science 15 (2024) 466–476; doi:10.1039/d3sc02685j

data_1570195
_publ_section_title
;
 Boosting quantum yields and circularly polarized luminescence of penta-
 and hexahelicenes by doping with two BN-groups.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              466
_journal_page_last               476
_journal_paper_doi               10.1039/d3sc02685j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H34 B2 N2'
_chemical_formula_sum            'C36 H34 B2 N2'
_chemical_formula_weight         516.27
_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   mixed
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.2030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5703(6)
_cell_length_b                   8.2181(3)
_cell_length_c                   20.6544(8)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.37
_cell_volume                     2848.96(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0894
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.427
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1607 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.8625.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0517P)^2^+1.5893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5525
_reflns_number_total             7059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02685j3.cif
_cod_data_source_block           appiariusy210427_0ma
_cod_depositor_comments
'Adding full bibliography for 1570192--1570197.cif.'
_cod_database_code               1570195
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C4(H4), C2(H2A), C5(H5), C30(H30), C32(H32), C7(H7),
 C1(H1A), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              4152
_olex2_submission_special_instructions 'No special instructions were received'