Information card for entry 2205078

Structure parameters

• Chemical name: n-Octanol
• Formula: C8 H18 O
• Calculated formula: C8 H18 O
• SMILES: OCCCCCCCC
• Title of publication: <i>n</i>-Octanol
• Authors of publication: Shallard-Brown, Howard A.; Watkin, David J.; Cowley, Andrew R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o213 - o214
• a: 4.2065 ± 0.0002 Å
• b: 5.1845 ± 0.0002 Å
• c: 38.9371 ± 0.0018 Å
• α: 90°
• β: 91.723 ± 0.002°
• γ: 90°
• Cell volume: 848.78 ± 0.07 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections: 0.1565
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes