Information card for entry 8103232

Structure parameters

• Formula: C7 H11 Cl N4 O S
• Calculated formula: C7 H11 Cl N4 O S
• SMILES: c1(cccc[nH+]1)/C=N/NC(=S)N.[Cl-].O
• Title of publication: Crystal structure of pyridine-2-carbaldehyde thiosemicarbazonium chloride hydrate, [C7H9N4S]Cl • H2O
• Authors of publication: Ning Ma; Ye Wang; Bao-Ming Ji
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 463
• a: 4.9525 ± 0.0009 Å
• b: 13.859 ± 0.002 Å
• c: 15.799 ± 0.003 Å
• α: 90°
• β: 98.011 ± 0.002°
• γ: 90°
• Cell volume: 1073.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No