Information card for entry 7207485

Structure parameters

• Common name: dichloromethane cyclohexanone co-crystal
• Chemical name: dichloromethane cyclohexanone clathrate (1:1)
• Formula: C7 H12 Cl2 O
• Calculated formula: C7 H12 Cl2 O
• SMILES: O=C1CCCCC1.ClCCl
• 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: 6.2893 ± 0.0006 Å
• b: 7.8029 ± 0.0009 Å
• c: 10.3006 ± 0.0013 Å
• α: 103.76 ± 0.01°
• β: 103.15 ± 0.01°
• γ: 98.4 ± 0.01°
• Cell volume: 467.28 ± 0.1 ų
• Cell temperature: 180 ± 0.2 K
• Ambient diffraction temperature: 180 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• 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