Information card for entry 2001654

Structure parameters

• Formula: C22 H42 O2
• Calculated formula: C22 H42 O2
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
• Title of publication: Structure of the γ phase of erucic acid
• Authors of publication: Kaneko, F.; Yamazaki, K.; Kobayashi, M.; Kitagawa, Y.; Matsuura, Y.; Sato, K.; Suzuki, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1232 - 1234
• a: 9.492 ± 0.002 Å
• b: 4.674 ± 0.006 Å
• c: 49.39 ± 0.01 Å
• α: 90°
• β: 93.65 ± 0.02°
• γ: 90°
• Cell volume: 2187 ± 3 ų
• Cell temperature: 221 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.52
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No