Fraternal twins: B2O2- or B2N2-doped polycyclic π systems and their formation mechanism via regiodivergent Au-versus amine catalyzed cycloadditions
Mittag, Simon M.; Klopf, Jonas; Virovets, Alexander; Peresypkina, Eugenia V.; Lerner, Hans-Wolfram; Helten, Holger; Wagner, Matthias; Dalton Transactions  (2026) –; doi:10.1039/D6DT00412A

data_7720378
_publ_section_title
;
 Fraternal twins: B<sub>2</sub>O<sub>2</sub>- or
 B<sub>2</sub>N<sub>2</sub>-doped polycyclic &#x3c0; systems and their
 formation mechanism <i>via</i> regiodivergent Au- <i>versus</i>
 amine-catalyzed cyclizations.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5553
_journal_page_last               5564
_journal_paper_doi               10.1039/d6dt00412a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C42 H52 B2 N4'
_chemical_formula_sum            'C42 H52 B2 N4'
_chemical_formula_weight         634.49
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                61.684(4)
_cell_angle_beta                 82.883(3)
_cell_angle_gamma                84.374(3)
_cell_formula_units_Z            2
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_cell_length_c                   16.1661(5)
_cell_measurement_reflns_used    20406
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      29.9720
_cell_measurement_theta_min      1.8640
_cell_volume                     1873.83(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'P24 beamline local software'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr PublCIF online service'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      104(2)
_diffrn_detector
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device
'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.560
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27090
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        19.633
_diffrn_reflns_theta_max         20.485
_diffrn_reflns_theta_min         1.881
_diffrn_source                   synchrotron
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       colourless
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.035(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.781
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3844
_refine_ls_wR_factor_ref         0.4031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5963
_reflns_number_total             7194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00412a2.cif
_cod_data_source_block           I-B2N4_SM348-6_P24
_cod_depositor_comments
'Adding full bibliography for 7720366--7720383.cif.'
_cod_database_code               7720378
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.997
_oxdiff_exptl_absorpt_empirical_full_min 0.435
_oxdiff_exptl_absorpt_empirical_full_max 2.789
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              39034