Information card for entry 1544227

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate
• Formula: C10 H18 Cl N5 O S
• Calculated formula: C10 H18 Cl N5 O S
• SMILES: Clc1nc([nH]c1/C=N/NC(=S)NC)CCCC.O
• Title of publication: (<i>E</i>)-2-[(2-Butyl-4-chloro-1<i>H</i>-imidazol-5-yl)methylidene]-<i>N</i>-methylhydrazine-1-carbothioamide monohydrate
• Authors of publication: Aabaka, Sreenath Reddy; Yaaratha, Sarala; Krishna, L. Sivarama; Das, Samar K.; Ammireddy, Varada Reddy
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161514
• a: 6.494 ± 0.004 Å
• b: 17.665 ± 0.01 Å
• c: 13.508 ± 0.008 Å
• α: 90°
• β: 92.402 ± 0.009°
• γ: 90°
• Cell volume: 1548.2 ± 1.6 ų
• Cell temperature: 300.15 K
• Ambient diffraction temperature: 300.15 K
• Number of distinct elements: 6
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes