Information card for entry 7243849

Structure parameters

• Formula: C31 H60 N O3
• Calculated formula: C31 H61 N O3
• SMILES: O=C(NCCOC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
• 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: 143.4 ± 0.02 Å
• b: 4.8764 ± 0.0007 Å
• c: 8.7342 ± 0.0013 Å
• α: 90°
• β: 91.137 ± 0.002°
• γ: 90°
• Cell volume: 6106.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No