Information card for entry 7211798

Structure parameters

• Common name: cyclopentanone chloroform clathrate (1:1)
• Chemical name: cyclopentanone chloroform clathrate (1:1)
• Formula: C6 H9 Cl3 O
• Calculated formula: C6 H9 Cl3 O
• SMILES: ClC(Cl)Cl.O=C1CCCC1
• Title of publication: Low-melting molecular complexes of chloroform
• Authors of publication: Yufit, D. S.; Howard, J. A. K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 737
• a: 9.9104 ± 0.0013 Å
• b: 9.6599 ± 0.0014 Å
• c: 10.1505 ± 0.0015 Å
• α: 90°
• β: 106.05 ± 0.02°
• γ: 90°
• Cell volume: 933.9 ± 0.2 ų
• Cell temperature: 178 ± 1 K
• Ambient diffraction temperature: 178 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No