Supra-molecular assembly of mebendazolium and di-hydrogen phosphate ions in a new anthelmintic salt.
Gutiérrez, Eduardo L; Russo, Marcos G.; Narda, Griselda E.; Brusau, Elena V.; Ayala, Alejandro P.; Ellena, Javier; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 195–199; doi:10.1107/S2056989025000714

data_2023371
_publ_section_title
;
 Supra-molecular assembly of mebendazolium and di-hydrogen phosphate ions
 in a new anthelmintic salt.
;
_journal_coeditor_code           JQ2039
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              195
_journal_page_last               199
_journal_paper_doi               10.1107/S2056989025000714
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C16 H14 N3 O3 +, H2 O4 P -, H3 O4 P'
_chemical_formula_moiety         'C16 H14 N3 O3 +, H2 O4 P -, H3 O4 P'
_chemical_formula_sum            'C16 H19 N3 O11 P2'
_chemical_formula_weight         491.28
_chemical_name_common
;
Mebendazolium and dihydrogen phosphate--phosphoric acid (1/1)
;
_chemical_name_systematic
;
5-Benzoyl-2-[(methoxycarbonyl)amino]-1<i>H</i>-1,3-benzodiazol-3-ium
dihydrogen phosphate--phosphoric acid (1/1)
;
_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'
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;FinalCif V144 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
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;
SAINT V8.38A (Bruker, 2018)
;
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APEX4 (Bruker, 2021)
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SAINT V8.38A (Bruker, 2018)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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SHELXL  (Sheldrick, 2015b)
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<i>SHELXT</i>  (Sheldrick, 2015a)
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
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;
SHELXL-2019/1 (Sheldrick 2015b)
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.4065P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 2023371.cif.'
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