Information card for entry 2023371

Structure parameters

• Common name: Mebendazolium and dihydrogen phosphate–phosphoric acid (1/1)
• Chemical name: 5-Benzoyl-2-[(methoxycarbonyl)amino]-1<i>H</i>-1,3-benzodiazol-3-ium dihydrogen phosphate–phosphoric acid (1/1)
• Formula: C16 H19 N3 O11 P2
• Calculated formula: C16 H19 N3 O11 P2
• SMILES: P(=O)(O)([O-])O.P(=O)(O)(O)O.O=C(OC)Nc1[nH]c2c([nH+]1)ccc(c2)C(=O)c1ccccc1
• Title of publication: Supra-molecular assembly of mebendazolium and di-hydrogen phosphate ions in a new anthelmintic salt.
• Authors of publication: Gutiérrez, Eduardo L; Russo, Marcos G.; Narda, Griselda E.; Brusau, Elena V.; Ayala, Alejandro P.; Ellena, Javier
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 195 - 199
• a: 4.7217 ± 0.0003 Å
• b: 26.167 ± 0.002 Å
• c: 16.7888 ± 0.0012 Å
• α: 90°
• β: 98.082 ± 0.005°
• γ: 90°
• Cell volume: 2053.7 ± 0.3 ų
• Cell temperature: 301.57 K
• Ambient diffraction temperature: 301.57 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No