Information card for entry 1570437

Structure parameters

• Chemical name: dimethyl ether
• Formula: C2 H6 O
• Calculated formula: C2 H6 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: 4.2888 ± 0.0017 Å
• b: 8.3045 ± 0.0018 Å
• c: 12.7912 ± 0.0013 Å
• α: 90.249 ± 0.012°
• β: 93.92 ± 0.02°
• γ: 90.14 ± 0.03°
• Cell volume: 454.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 5600000 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: 0.1296
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No