Information card for entry 2011514

Structure parameters

• Common name: 1,21-Henicosanediol
• Formula: C21 H44 O2
• Calculated formula: C21 H44 O2
• SMILES: OCCCCCCCCCCCCCCCCCCCCCO
• Title of publication: 1,21-Henicosanediol
• Authors of publication: Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1389 - 1390
• a: 7.247 ± 0.004 Å
• b: 57.94 ± 0.003 Å
• c: 5.048 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2120 ± 2 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: 0.076
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections: 1.67
• Goodness-of-fit parameter for all reflections included in the refinement: 1.896
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes