Information card for entry 2208968

Structure parameters

• Chemical name: 3-ethyl-3-pentanol
• Formula: C7 H16 O
• Calculated formula: C7 H16 O
• SMILES: OC(CC)(CC)CC
• Title of publication: 3-Ethylpentan-3-ol
• Authors of publication: Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2064 - o2065
• a: 10.5552 ± 0.001 Å
• b: 11.214 ± 0.0009 Å
• c: 14.1681 ± 0.0013 Å
• α: 88.682 ± 0.003°
• β: 72.512 ± 0.003°
• γ: 76.904 ± 0.004°
• Cell volume: 1556.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes