Information card for entry 2213813

Structure parameters

• Common name: Piperidin-4-chloro-phenyl-methanethione
• Chemical name: Piperidin-4-chloro-phenyl-methanethione
• Formula: C12 H14 Cl N S
• Calculated formula: C12 H14 Cl N S
• SMILES: N1(CCCCC1)C(=S)c1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorothiobenzoyl)piperidine
• Authors of publication: V. Muthuraj; A. Ramu; A. Thamaraichelvan; S. Athimoolam; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2873 - o2874
• a: 6.2251 ± 0.0009 Å
• b: 7.7283 ± 0.0011 Å
• c: 25.061 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1205.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes