Information card for entry 2225429

Structure parameters

• Chemical name: 2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate
• Formula: C10 H10 N4 O4 S
• Calculated formula: C10 H10 N4 O4 S
• SMILES: c1(c2cscn2)[nH]c2c(cccc2)[nH+]1.N(=O)(=O)[O-].O
• Title of publication: 2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate
• Authors of publication: Flores-Alamo, Marcos; González-Martínez, Sandra; Castillo-Blum, Silvia E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o812
• a: 7.614 ± 0.0003 Å
• b: 16.313 ± 0.0005 Å
• c: 10.099 ± 0.0003 Å
• α: 90°
• β: 102.731 ± 0.004°
• γ: 90°
• Cell volume: 1223.53 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0486
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes