Information card for entry 4505455

Structure parameters

• Formula: C32 H63 N O3
• Calculated formula: C32 H63 N O3
• SMILES: C(CCCCCCCCC(=O)NCCOC(=O)CCCCCCCCCCCCC)CCCCCC
• Title of publication: Nonclassical Odd‒even Alternation in Mixed-Chain Diacylethanolamines: Implications of Polymorphism
• Authors of publication: Tarafdar, Pradip K.; Reddy, S. Thirupathi; Swamy, Musti J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1132
• a: 74.26 ± 0.03 Å
• b: 4.913 ± 0.002 Å
• c: 9.069 ± 0.004 Å
• α: 90°
• β: 92.577 ± 0.007°
• γ: 90°
• Cell volume: 3305 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1829
• Residual factor for significantly intense reflections: 0.1464
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.2994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No