Information card for entry 4511722

Structure parameters

• Common name: molecular complex (1:1) of paraldehyde with dibromomethane
• Chemical name: 2,4,6-trimethyl-1,3,5-trioxane dibromomethane (1:1)
• Formula: C7 H14 Br2 O3
• Calculated formula: C7 H14 Br2 O3
• SMILES: C1(C)OC(C)OC(C)O1.BrCBr
• 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: 12.016 ± 0.002 Å
• b: 10.6738 ± 0.0014 Å
• c: 4.4634 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 572.46 ± 0.14 ų
• Cell temperature: 230 ± 0.2 K
• Ambient diffraction temperature: 230 ± 0.2 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: 0.0586
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No