Information card for entry 1566403

Structure parameters

• Chemical name: Bis(2-aminobenzimidazolium) sulfate monohydrate
• Formula: C14 H18 N6 O5 S
• Calculated formula: C14 H18 N6 O5 S
• SMILES: c1([nH]c2ccccc2[nH+]1)N.c1([nH]c2ccccc2[nH+]1)N.O=S(=O)([O-])[O-].O
• Title of publication: Bis(2-aminobenzimidazolium) sulfate monohydrate
• Authors of publication: Peña Hueso, Adrian; Esparza Ruiz, Adriana; Flores Parra, Angelina
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 2
• Pages of publication: x220172
• a: 12.1115 ± 0.0002 Å
• b: 10.6282 ± 0.0002 Å
• c: 17.4772 ± 0.0003 Å
• α: 90°
• β: 127.723 ± 0.001°
• γ: 90°
• Cell volume: 1779.48 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0922
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0344
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes