Information card for entry 7207484

Structure parameters

• Common name: dichloromethane cyclobutanone co-crystal
• Chemical name: dichloromethane cyclobutanone clathrate (1:2)
• Formula: C9 H14 Cl2 O2
• Calculated formula: C9 H14 Cl2 O2
• SMILES: C1(=O)CCC1.ClCCl.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: 10.3053 ± 0.0012 Å
• b: 20.118 ± 0.002 Å
• c: 5.5119 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.74 ± 0.19 ų
• Cell temperature: 180 ± 0.2 K
• Ambient diffraction temperature: 180 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No