Information card for entry 2222544

Structure parameters

• Chemical name: 4-{[(5-Methyl-2-furyl)methylene]hydrazinocarbonyl}pyridinium chloride monohydrate
• Formula: C12 H14 Cl N3 O3
• Calculated formula: C12 H14 Cl N3 O3
• SMILES: [Cl-].o1c(C)ccc1C=NNC(=O)c1cc[nH+]cc1.O
• Title of publication: 4-{[(5-Methyl-2-furyl)methylene]hydrazinocarbonyl}pyridinium chloride monohydrate
• Authors of publication: Li, Li-Min; Jian, Fang-Fang; Liu, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1983
• a: 8.5258 ± 0.0017 Å
• b: 14.435 ± 0.003 Å
• c: 13.625 ± 0.004 Å
• α: 90°
• β: 123.55 ± 0.02°
• γ: 90°
• Cell volume: 1397.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes