Information card for entry 2239883

Structure parameters

• Chemical name: 3-({[(Thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride dihydrate
• Formula: C11 H14 Cl N3 O3 S
• Calculated formula: C11 H14 Cl N3 O3 S
• SMILES: c1(cccs1)/C=N/NC(=O)c1ccc[nH+]c1.[Cl-].O.O
• Title of publication: Crystal structure of 3-({[(thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride dihydrate
• Authors of publication: Chandrasekaran, Thangayyah; Suresh, Mani; Josephine Novina, John; Syed Ali Padusha, Mohamed Khan; Vasuki, Gopalsamy; Kasthuri, Balasubramani
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o976 - o977
• a: 7.8781 ± 0.0007 Å
• b: 8.6928 ± 0.0007 Å
• c: 11.0999 ± 0.001 Å
• α: 67.361 ± 0.004°
• β: 78.21 ± 0.004°
• γ: 77.119 ± 0.004°
• Cell volume: 677.97 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes