Information card for entry 4505456

Structure parameters

• Formula: C27 H53 N O3
• Calculated formula: C27 H53 N O3
• SMILES: C(CCCCCCC(=O)NCCOC(=O)CCCCCCCC)CCCCCCCC
• 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: 64.921 ± 0.007 Å
• b: 4.8832 ± 0.0005 Å
• c: 9.0299 ± 0.0009 Å
• α: 90°
• β: 90.679 ± 0.002°
• γ: 90°
• Cell volume: 2862.5 ± 0.5 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: 0.1689
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2465
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No