Information card for entry 2104062

Structure parameters

• Common name: β-2 PPS
• Chemical name: 1,2-dipalmitoyl-3-stearoylglycerol
• Formula: C53 H102 O6
• Calculated formula: C53 H102 O6
• SMILES: O(C(=O)CCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• 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: 5.4368 ± 0.0001 Å
• b: 11.9241 ± 0.0004 Å
• c: 41.9311 ± 0.0018 Å
• α: 88.183 ± 0.004°
• β: 91.153 ± 0.004°
• γ: 100.016 ± 0.0018°
• Cell volume: 2675.28 ± 0.15 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: 4.26
• Diffraction radiation wavelength: 1.25007 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No