Information card for entry 1570443

Structure parameters

• Chemical name: diethyl ether
• Formula: C4 H10 O
• Calculated formula: C4 H10 O
• 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: 7.7073 ± 0.0012 Å
• b: 4.0885 ± 0.0004 Å
• c: 13.233 ± 0.002 Å
• α: 90°
• β: 93.793 ± 0.016°
• γ: 90°
• Cell volume: 416.08 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2650000 kPa
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No