Information card for entry 4511723

Structure parameters

• Common name: molecular complex (1:1) of paraldehyde with dichloromethane
• Chemical name: 2,4,6-trimethyl-1,3,5-trioxane dichloromethane (1:1)
• Formula: C7 H14 Cl2 O3
• Calculated formula: C7 H14 Cl2 O3
• SMILES: ClCCl.O1[C@@H](C)O[C@H](O[C@H]1C)C
• Title of publication: Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs
• Authors of publication: Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4303
• a: 11.703 ± 0.003 Å
• b: 10.49 ± 0.002 Å
• c: 4.4154 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 542.05 ± 0.19 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• 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: Yes
• Has Fobs: No