Information card for entry 4505453

Structure parameters

• Formula: C30 H59 N O3
• Calculated formula: C30 H59 N O3
• SMILES: C(CCCCCCCC(=O)NCCOC(=O)CCCCCCCCCCC)CCCCCCC
• 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: 68.592 ± 0.004 Å
• b: 4.8795 ± 0.0003 Å
• c: 8.778 ± 0.0006 Å
• α: 90°
• β: 92.262 ± 0.001°
• γ: 90°
• Cell volume: 2935.7 ± 0.3 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: 0.0771
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No