Information card for entry 2102028

Structure parameters

• Formula: C57 H104 O6
• Calculated formula: C57 H104 O6
• SMILES: CCCCCCCC\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCCCC
• Title of publication: Molecular analysis of the β-polymorphic form of trielaidin: crystal structure at low temperature
• Authors of publication: Culot, Christine; Norberg, Bernadette; Evrard, Guy; Durant, Francois
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 317 - 321
• a: 11.665 ± 0.0012 Å
• b: 44.933 ± 0.005 Å
• c: 5.432 ± 0.006 Å
• α: 87.034 ± 0.01°
• β: 100.17 ± 0.09°
• γ: 89.09 ± 0.09°
• Cell volume: 2798 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No