Information card for entry 7216777

Structure parameters

• Chemical name: Isopropanol
• Formula: C3 H8 O
• Calculated formula: C3 H8 O
• Title of publication: Low-temperature and high-pressure polymorphs of isopropyl alcohol
• Authors of publication: Ridout, Joe; Probert, Michael R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 32
• Pages of publication: 7397
• a: 8.7267 ± 0.0018 Å
• b: 21.838 ± 0.006 Å
• c: 8.408 ± 0.003 Å
• α: 90°
• β: 118.243 ± 0.008°
• γ: 90°
• Cell volume: 1411.6 ± 0.7 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No