Information card for entry 2200225

Structure parameters

• Common name: 1,18-octadecanediol
• Formula: C18 H38 O2
• Calculated formula: C18 H38 O2
• SMILES: OCCCCCCCCCCCCCCCCCCO
• Title of publication: Octadecane-1,18-diol
• Authors of publication: Nakamura, Naotake; Watanabe, Ryoji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o136 - o138
• a: 4.998 ± 0.002 Å
• b: 5.22 ± 0.002 Å
• c: 34.853 ± 0.002 Å
• α: 90°
• β: 92.04 ± 0.02°
• γ: 90°
• Cell volume: 908.7 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.078
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections: 1.671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.936
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes