Information card for entry 4505452

Structure parameters

• Formula: C30 H59 N O3
• Calculated formula: C30 H59 N O3
• SMILES: C(CCCCCCCC)CCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC
• 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: 9.046 ± 0.002 Å
• b: 4.8948 ± 0.0012 Å
• c: 69.909 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3095.5 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No