Information card for entry 7207483

Structure parameters

• Common name: chloroform cyclobutanone co-crystal
• Chemical name: trichloromethane cyclobutanone clathrate (1:1)
• Formula: C5 H7 Cl3 O
• Calculated formula: C5 H7 Cl3 O
• SMILES: ClC(Cl)Cl.C1(=O)CCC1
• Title of publication: Low melting molecular complexes. The structures of molecular complexes of tri- and di-chloromethanes with small ketones and 1,4-dioxane
• Authors of publication: Yufit, D. S.; Howard, J. A. K.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2003
• a: 6.7004 ± 0.0007 Å
• b: 8.2245 ± 0.0008 Å
• c: 15.4159 ± 0.0015 Å
• α: 90°
• β: 101 ± 0.03°
• γ: 90°
• Cell volume: 833.92 ± 0.17 ų
• Cell temperature: 190 ± 0.2 K
• Ambient diffraction temperature: 190 ± 0.2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• 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