Information card for entry 4511721

Structure parameters

• Common name: molecular complex (1:1) of paraldehyde with chloroform
• Chemical name: 2,4,6-trimethyl-1,3,5-trioxane trichloromethane (1:1)
• Formula: C7 H13 Cl3 O3
• Calculated formula: C7 H13 Cl3 O3
• SMILES: ClC(Cl)Cl.O1C(OC(OC1C)C)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: 11.579 ± 0.009 Å
• b: 13.627 ± 0.01 Å
• c: 7.941 ± 0.004 Å
• α: 90°
• β: 107 ± 0.015°
• γ: 90°
• Cell volume: 1198.2 ± 1.4 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• 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