Information card for entry 2011100

Structure parameters

• Common name: 1,15-pentadecanediol
• Formula: C15 H32 O2
• Calculated formula: C15 H32 O2
• SMILES: OCCCCCCCCCCCCCCCO
• Title of publication: 1,15-Pentadecanediol
• Authors of publication: Nakamura, Naotake; Uno, Kenjiro; Watanabe, Ryoji; Ikeya, Tatsuhiro; Ogawa, Yoshihiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 903 - 904
• a: 7.177 ± 0.002 Å
• b: 42.67 ± 0.002 Å
• c: 5.09 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558.8 ± 0.8 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections: 1.387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.516
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes