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_7135664
_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         '2(C36 H28 B2 Cl2 N6), 3(C7 H8)'
_chemical_formula_sum            'C93 H80 B4 Cl4 N12'
_chemical_formula_weight         1550.73
_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_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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;
 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)
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_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     15.00  83.00   0.50    0.10    --   61.40-115.00 176.00  136
  2  \w     34.00  97.00   0.50    0.10    --   80.34-115.00 176.00  126
  3  \w     28.00  96.00   0.50    0.10    --   74.45-115.00 176.00  136
  4  \w     34.00  93.00   0.50    0.10    --   80.34-112.00  90.00  118
  5  \w     39.00  86.00   0.50    0.10    --   80.34 -95.00  90.00   94
  6  \w     20.00  67.00   0.50    0.10    --   61.40 -95.00  60.00   94
  7  \w     42.00  90.00   0.50    0.10    --   83.50 -97.00  39.05   96
  8  \w     39.00  86.00   0.50    0.10    --   80.34 -95.00   0.00   94
  9  \w     20.00  67.00   0.50    0.10    --   61.40 -95.00 -30.00   94
 10  \w     39.00  86.00   0.50    0.10    --   80.34 -95.00-180.00   94
 11  \w     39.00  86.00   0.50    0.10    --   80.34 -95.00-150.00   94
 12  \w     54.00 129.00   0.50    0.10    --   80.34  15.00   0.00  150
 13  \w     54.00 129.00   0.50    0.10    --   80.34  15.00  60.00  150
 14  \w     54.00 129.00   0.50    0.10    --   80.34  15.00 120.00  150
 15  \w     33.00  60.00   0.50    0.10    --   18.00  56.00 127.75   54
 16  \w     32.00  60.00   0.50    0.10    --   18.00  59.00 165.99   56
 17  \w     27.00  54.00   0.50    0.10    --   14.00  61.00  78.04   54
 18  \w     33.00  60.00   0.50    0.10    --   18.00  56.00   1.76   54
 19  \w     66.00  97.00   0.50    0.10    --   50.00  51.00   1.49   62
 20  \w     50.00  81.00   0.50    0.10    --   34.00  51.00 -64.51   62
 21  \w     58.00  89.00   0.50    0.10    --   42.00  51.00-157.63   62
 22  \w     32.00  60.00   0.50    0.10    --   18.00  59.00 -95.66   56
 23  \w    -93.00 -30.00   0.50    0.10    --  -76.40 112.00   0.00  126
 24  \w    -98.00 -31.00   0.50    0.10    --  -78.00 117.00  56.75  134
 25  \w    -98.00 -31.00   0.50    0.10    --  -78.00 117.00  34.85  134
 26  \w    -97.00 -33.00   0.50    0.10    --  -79.50 115.00  16.75  128
 27  \w    -83.00 -16.00   0.50    0.10    --  -62.54 115.00 -94.00  134
 28  \w    -98.00 -31.00   0.50    0.10    --  -78.00 117.00-173.95  134
 29  \w    -94.00 -26.00   0.50    0.10    --  -72.80 115.00 -94.00  136
 30  \w    -97.00 -30.00   0.50    0.10    --  -76.40 115.00 -94.00  134
 31  \w    -96.00 -33.00   0.50    0.10    --  -79.50 114.00-120.06  126
 32  \w    -97.00 -33.00   0.50    0.10    --  -79.50 115.00 -61.70  128
 33  \w    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 -11.48  130
 34  \w    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 175.27  130
 35  \w    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 160.60  130
 36  \w    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 160.60  130
 37  \w    -97.00 -33.00   0.50    0.10    --  -79.50 115.00  80.50  128
 38  \w    -93.00 -30.00   0.50    0.10    --  -76.40 112.00-150.00  126
 39  \w   -129.00 -68.00   0.50    0.10    --  -79.50 -19.00-170.69  122
 40  \w   -123.00 -93.00   0.50    0.10    --  -79.50 -62.00-105.22   60
 41  \w   -123.00 -92.00   0.50    0.10    --  -79.50 -63.00 -86.39   62
 42  \w   -119.00 -88.00   0.50    0.10    --  -74.00 -59.00-140.12   62
 43  \w   -114.00 -86.00   0.50    0.10    --  -70.00 -60.00  12.05   56
 44  \w   -115.00 -84.00   0.50    0.10    --  -70.00 -57.00  97.51   62
 45  \w   -122.00 -91.00   0.50    0.10    --  -78.00 -60.00 153.66   62
 46  \w   -126.00 -95.00   0.50    0.10    --  -79.50 -51.00 155.46   62
 47  \w   -118.00 -87.00   0.50    0.10    --  -74.00 -60.00  40.69   62
 48  \w   -119.00 -88.00   0.50    0.10    --  -74.00 -56.00 -20.86   62
 49  \w   -126.00 -95.00   0.50    0.10    --  -79.50 -51.00 -50.62   62
 50  \w   -104.00 -73.00   0.50    0.10    --  -58.00 -52.00-102.22   62
 51  \w   -109.00 -77.00   0.50    0.10    --  -62.00 -51.00-126.72   64
 52  \w   -105.00 -74.00   0.50    0.10    --  -58.00 -48.00-179.62   62
 53  \w   -118.00 -86.00   0.50    0.10    --  -70.00 -47.00  55.48   64
 54  \w   -129.00 -94.00   0.50    0.10    --  -79.50 -41.00  89.24   70
 55  \w   -118.00 -86.00   0.50    0.10    --  -70.00 -47.00 109.45   64
 56  \w   -123.00 -88.00   0.50    0.10    --  -74.00 -39.00 133.52   70
 57  \w   -123.00 -88.00   0.50    0.10    --  -74.00 -41.00 154.08   70
 58  \w   -129.00 -93.00   0.50    0.10    --  -79.50 -39.00 169.86   72
;
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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, 
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;
 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^)+(0.0449P)^2^+5.9691P] where P=(Fo^2^+2Fc^2^)/3
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'Adding full bibliography for 7135662--7135668.cif.'
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