Information card for entry 2006892

Structure parameters

• Common name: 1,12-dodecanediol
• Formula: C12 H26 O2
• Calculated formula: C12 H26 O2
• SMILES: C(O)CCCCCCCCCCCO
• Title of publication: 1,12-Dodecanediol
• Authors of publication: Nakamura, Naotake; Setodoi, Shigetaka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1883 - 1885
• a: 4.964 ± 0.003 Å
• b: 5.19 ± 0.004 Å
• c: 24.497 ± 0.003 Å
• α: 90°
• β: 90.75 ± 0.03°
• γ: 90°
• Cell volume: 631.1 ± 0.6 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.097
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 1.606
• Goodness-of-fit parameter for significantly intense reflections: 1.27
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No