Information card for entry 4511724

Structure parameters

• Common name: paraldehyde
• Chemical name: 2,4,6-trimethyl-1,3,5-trioxane
• Formula: C6 H12 O3
• Calculated formula: C6 H12 O3
• SMILES: 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: 12.8475 ± 0.0012 Å
• b: 8.1256 ± 0.0005 Å
• c: 14.3082 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• 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