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_7720372
_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         'C36 H36 B2 N2'
_chemical_formula_sum            'C36 H36 B2 N2'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device
'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
_diffrn_measurement_method       '\f scans'
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_diffrn_reflns_av_R_equivalents  0.0401
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.968
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_diffrn_source                   synchrotron
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prism
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_refine_diff_density_max         0.144
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5775
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_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+2.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3897
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00412a2.cif
_cod_data_source_block           iso_B2N2_sm124-2
_cod_depositor_comments
'Adding full bibliography for 7720366--7720383.cif.'
_cod_original_cell_volume        2958.38(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720372
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              55986