Information card for entry 7241910

Structure parameters

• Common name: 4-Chloropiperidine_trihydrate
• Formula: C5 H16 Cl N O3
• Calculated formula: C5 H16 Cl N O3
• SMILES: ClC1CCNCC1.O.O.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: 12.4835 ± 0.0014 Å
• b: 6.2084 ± 0.0005 Å
• c: 12.2415 ± 0.0013 Å
• α: 90°
• β: 95.025 ± 0.004°
• γ: 90°
• Cell volume: 945.1 ± 0.16 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: 0.0737
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No