Information card for entry 2104058

Structure parameters

• Common name: β-2 PEP
• Chemical name: 1,3-dipalmitoyl-2-elaidoylglycerol
• Formula: C53 H100 O6
• Calculated formula: C53 H100 O6
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• 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: 5.41671 ± 0.00015 Å
• b: 12.1288 ± 0.0006 Å
• c: 41.535 ± 0.003 Å
• α: 88.341 ± 0.006°
• β: 92.085 ± 0.006°
• γ: 99.95 ± 0.003°
• Cell volume: 2685.2 ± 0.2 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 3.03
• Diffraction radiation wavelength: 0.79948 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No