Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach.
Rivera-Segura, Jacobo; Barba, Victor; Hernandez-Ahuactzi, Iran F; Tlahuext, Hugo; Acta crystallographica. Section C, Structural chemistry 79 (2023) 269–276; doi:10.1107/S2053229623005065

data_2312135
_publ_section_title
;
 Boron-&#x3c0; interactions in two 3-(dihydroxyboryl)anilinium salts
 analyzed by crystallographic studies and supported by the noncovalent
 interactions (NCI) index theoretical approach.
;
_journal_coeditor_code           VP3028
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              269
_journal_page_last               276
_journal_paper_doi               10.1107/S2053229623005065
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C6 H9 B N O2 +, H S O4 -, H2 O'
_chemical_formula_moiety         'C6 H9 B N O2 +, H O4 S -, H2 O'
_chemical_formula_sum            'C6 H12 B N O7 S'
_chemical_formula_weight         253.04
_chemical_name_common
;
3-(Dihydroxyboryl)anilinium bisulfate monohydrate
;
_chemical_name_systematic
;
3-(Dihydroxyboryl)anilinium hydrogen sulfate monohydrate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
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;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
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CrysAlis PRO (Agilent, 2014)
;
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CrysAlis PRO (Agilent, 2014)
;
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CrysAlis PRO (Agilent, 2014)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015)
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;
SHELXS97 (Sheldrick, 2008)
;
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'Agilent SuperNova Dual Source diffractometer with an Eos detector'
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;
(CrysAlis PRO; Agilent, 2014)
;
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'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.8783P] where P=(Fo^2^+2Fc^2^)/3'
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