Information card for entry 7216778

Structure parameters

• Chemical name: Isopropanol
• Formula: C3 H8 O
• Calculated formula: C3 H8 O
• SMILES: OC(C)C
• 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: 6.542 ± 0.003 Å
• b: 13.415 ± 0.014 Å
• c: 14.469 ± 0.011 Å
• α: 90°
• β: 99.79 ± 0.02°
• γ: 90°
• Cell volume: 1251.3 ± 1.7 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0718
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No