Information card for entry 1570444

Structure parameters

• Chemical name: diethyl ether
• Formula: C4 H10 O
• Calculated formula: C4 H10 O
• SMILES: O(CC)CC
• Title of publication: Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.
• Authors of publication: Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: Pt 1
• Pages of publication: 57 - 61
• a: 5.1196 ± 0.0004 Å
• b: 5.6659 ± 0.001 Å
• c: 7.2999 ± 0.0004 Å
• α: 97.275 ± 0.008°
• β: 102.728 ± 0.006°
• γ: 96.747 ± 0.01°
• Cell volume: 202.56 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2800000 kPa
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No