Information card for entry 2104070

Structure parameters

• Common name: [2-3]β'~1~-2 SPP
• Chemical name: 1-steraoyl-2,3-dipalmitoylglycerol
• Formula: C53 H102 O6
• Calculated formula: C53 H102 O6
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• Title of publication: Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability
• 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: 249 - 259
• a: 22.7505 ± 0.001 Å
• b: 5.6498 ± 0.0005 Å
• c: 86.746 ± 0.005 Å
• α: 90°
• β: 93.968 ± 0.011°
• γ: 90°
• Cell volume: 11123.2 ± 1.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Goodness-of-fit parameter for all reflections: 2.78
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No