Information card for entry 7241907

Structure parameters

• Common name: 4-Chloropiperidine_monohydrate
• Formula: C5 H12 Cl N O
• Calculated formula: C5 H12 Cl N O
• SMILES: ClC1CCNCC1.O
• Title of publication: Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine ‒ a structural and computational study
• Authors of publication: Socha, Paweł; Prus, Bernadeta; Dobrzycki, Łukasz; Boese, Roland; Cyrański, Michał K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1251 - 1262
• a: 5.2628 ± 0.0002 Å
• b: 25.4439 ± 0.0014 Å
• c: 5.2264 ± 0.0003 Å
• α: 90°
• β: 96.777 ± 0.002°
• γ: 90°
• Cell volume: 694.96 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No