Information card for entry 7200842

Structure parameters

• Common name: 1,4-dioxane
• Chemical name: 1,4-dioxane
• Formula: C4 H8 O2
• Calculated formula: C4 H8 O2
• SMILES: C1OCCOC1
• Title of publication: Halogen⋯oxygen aggregation and disorder modes in pressure frozen XCF2CF2X : 1,4-dioxane (X = Br,I) complexes
• Authors of publication: Olejniczak, Anna; Katrusiak, Andrzej; Vij, Ashwani
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1240
• a: 5.659 ± 0.001 Å
• b: 6.41 ± 0.001 Å
• c: 5.892 ± 0.001 Å
• α: 90°
• β: 98.36 ± 0.03°
• γ: 90°
• Cell volume: 211.46 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 420000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2073
• Residual factor for significantly intense reflections: 0.1784
• Weighted residual factors for significantly intense reflections: 0.325
• Weighted residual factors for all reflections included in the refinement: 0.34
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No