Information card for entry 7243845

Structure parameters

• Formula: C32 H63 N O3
• Calculated formula: C32 H63 N O3
• SMILES: O=C(CCCCCCCCCCCCCCC)OCCNC(=O)CCCCCCCCCCCCC
• Title of publication: Packing polymorphism, odd–even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study
• Authors of publication: Reddy, Soudherpally Thirupathi; Sivaramakrishna, Dokku; Mamatha, Keerthi; Sharma, Manju; Swamy, Musti J.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 8.7755 ± 0.0009 Å
• b: 4.8774 ± 0.0005 Å
• c: 72.679 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3110.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.0822
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No