Information card for entry 1570452

Structure parameters

• Chemical name: dipropyl ether
• Formula: C6 H14 O
• Calculated formula: C6 H14 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: 9.099 ± 0.012 Å
• b: 3.9465 ± 0.0003 Å
• c: 14.649 ± 0.008 Å
• α: 90°
• β: 98.32 ± 0.1°
• γ: 90°
• Cell volume: 520.5 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 5300000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No