Attempted halogenation of ambiphilic 1,2,3-benzodiazaborines: Balancing Lewis acidity and Lewis basicity
Wüst, Leonie; Wellnitz, Tim; Radacki, Krzysztof; Nees, Samuel; Braunschweig, Holger; Chemical Communications  (2026) –; doi:10.1039/D6CC01072E

data_7135666
_publ_section_title
;
 Attempted halogenation of ambiphilic 1,2,3-benzodiazaborines: balancing
 Lewis acidity and Lewis basicity.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7984
_journal_page_last               7988
_journal_paper_doi               10.1039/d6cc01072e
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C18 H15 B Cl N3'
_chemical_formula_sum            'C18 H15 B Cl N3'
_chemical_formula_weight         319.59
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2026-02-03
_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_update_record
;
2026-02-15 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection
;
 CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     54.00 129.00   0.50    0.12    --   80.34  15.00-150.00  150
  2  \w     54.00 129.00   0.50    0.12    --   80.34  15.00-150.00  150
  3  \w     54.00 129.00   0.50    0.12    --   80.34  15.00 -90.00  150
  4  \w     54.00 129.00   0.50    0.12    --   80.34  15.00   0.00  150
  5  \w     54.00 129.00   0.50    0.12    --   80.34  15.00 120.00  150
  6  \w     34.00  93.00   0.50    0.12    --   80.34-112.00 150.00  118
  7  \w     41.00  93.00   0.50    0.12    --   83.50-100.00  96.80  104
  8  \w     42.00  91.00   0.50    0.12    --   83.50 -98.00 -75.28   98
  9  \w     39.00  86.00   0.50    0.12    --   80.34 -95.00  30.00   94
 10  \w     54.00  85.00   0.50    0.12    --   38.00  51.00  14.70   62
 11  \w     32.00  60.00   0.50    0.12    --   18.00  58.00  10.19   56
 12  \w     32.00  60.00   0.50    0.12    --   18.00  59.00 -36.76   56
 13  \w     53.00  85.00   0.50    0.12    --   38.00  52.00-164.84   64
 14  \w     23.00  49.00   0.50    0.12    --   10.00  62.00 -65.27   52
 15  \w     32.00  60.00   0.50    0.12    --   18.00  57.00 136.06   56
 16  \w     32.00  60.00   0.50    0.12    --   18.00  57.00 175.89   56
 17  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00  60.00  126
 18  \w    -97.00 -33.00   0.50    0.12    --  -79.50 115.00  91.02  128
 19  \w    -98.00 -32.00   0.50    0.12    --  -79.50 118.00 121.37  132
 20  \w    -99.00 -31.00   0.50    0.12    --  -78.00 121.00  42.13  136
 21  \w    -97.00 -33.00   0.50    0.12    --  -79.50 115.00  -5.50  128
 22  \w    -97.00 -33.00   0.50    0.12    --  -79.50 115.00-168.91  128
 23  \w    -39.00 -12.00   0.50    0.12    --  -14.00 123.00-172.37   54
 24  \w    -41.00 -15.00   0.50    0.12    --  -14.00 128.00 -76.91   52
 25  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00-150.00  126
 26  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00-150.00  126
 27  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00 -90.00  126
 28  \w    -97.00 -32.00   0.50    0.12    --  -78.00 114.00 -54.55  130
 29  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00 -30.00  126
 30  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00  30.00  126
 31  \w    -97.00 -33.00   0.50    0.12    --  -79.50 115.00 153.51  128
 32  \w    -97.00 -33.00   0.50    0.12    --  -79.50 115.00 170.34  128
 33  \w    -93.00 -30.00   0.50    0.12    --  -76.40 112.00-120.00  126
 34  \w   -125.00 -56.00   0.50    0.12    --  -76.40 -15.00-150.00  138
 35  \w   -119.00 -88.00   0.50    0.12    --  -74.00 -59.00 -96.43   62
 36  \w   -123.00 -93.00   0.50    0.12    --  -79.50 -62.00 -71.80   60
 37  \w   -119.00 -88.00   0.50    0.12    --  -74.00 -59.00 -13.78   62
 38  \w   -122.00 -95.00   0.50    0.12    --  -79.50 -65.00  20.36   54
 39  \w   -123.00 -92.00   0.50    0.12    --  -79.50 -63.00  40.79   62
 40  \w   -123.00 -93.00   0.50    0.12    --  -79.50 -61.00  78.79   60
 41  \w   -124.00 -93.00   0.50    0.12    --  -79.50 -58.00 108.23   62
 42  \w   -126.00 -94.00   0.50    0.12    --  -79.50 -53.00 -46.61   64
 43  \w   -108.00 -77.00   0.50    0.12    --  -62.00 -52.00 -82.55   62
 44  \w   -119.00 -88.00   0.50    0.12    --  -74.00 -56.00-167.01   62
 45  \w   -115.00 -84.00   0.50    0.12    --  -70.00 -57.00-130.79   62
 46  \w   -105.00 -74.00   0.50    0.12    --  -58.00 -49.00  35.54   62
 47  \w   -118.00 -85.00   0.50    0.12    --  -70.00 -44.00 108.83   66
 48  \w   -117.00 -86.00   0.50    0.12    --  -70.00 -48.00 161.11   62
 49  \w   -129.00 -94.00   0.50    0.12    --  -79.50 -41.00 126.70   70
 50  \w   -110.00 -78.00   0.50    0.12    --  -62.00 -46.00 126.12   64
 51  \w   -127.00 -92.00   0.50    0.12    --  -78.00 -40.00  26.20   70
 52  \w   -110.00 -78.00   0.50    0.12    --  -62.00 -47.00   9.00   64
 53  \w    -95.00 -60.00   0.50    0.12    --  -46.00 -38.00  42.07   70
 54  \w   -125.00 -56.00   0.50    0.12    --  -76.40 -15.00 -60.00  138
 55  \w   -118.00 -85.00   0.50    0.12    --  -70.00 -45.00-166.07   66
 56  \w    -91.00 -56.00   0.50    0.12    --  -42.00 -41.00-147.67   70
 57  \w   -102.00 -69.00   0.50    0.12    --  -54.00 -43.00 -64.77   66
 58  \w   -125.00 -56.00   0.50    0.12    --  -76.40 -15.00  30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
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;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
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;
 CrysAlisPro 1.171.44.108a (Rigaku Oxford Diffraction, 2025) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
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;
 w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.5932P] where P=(Fo^2^+2Fc^2^)/3
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'Adding full bibliography for 7135662--7135668.cif.'
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