Information card for entry 2104063

Structure parameters

• Common name: β-2 PPE
• Chemical name: 1,2-dipalmitoyl-3-elaidoylglycerol
• Formula: C53 H100 O6
• Calculated formula: C53 H100 O6
• SMILES: O(C(=O)CCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• Title of publication: Structures of mono-unsaturated triacylglycerols. III. The β-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols
• Authors of publication: van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 240 - 248
• a: 5.4464 ± 0.00012 Å
• b: 12.1806 ± 0.0006 Å
• c: 41.9396 ± 0.0017 Å
• α: 89.89 ± 0.006°
• β: 91.675 ± 0.006°
• γ: 100.441 ± 0.002°
• Cell volume: 2735.04 ± 0.19 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 3.52
• Diffraction radiation wavelength: 0.79948 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No