Information card for entry 2100700

Structure parameters

• Common name: Ivory Coast cocoa butter
• Formula: C55 H108 O6
• Calculated formula: C55 H108 O6
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• Title of publication: Structures of mono-unsaturated triacylglycerols. II. The β~2~ polymorph
• Authors of publication: van Mechelen, Jan B.; Peschar, Rene.; Schenk, Henk.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1131 - 1138
• a: 5.44219 ± 0.00006 Å
• b: 127.638 ± 0.008 Å
• c: 8.21365 ± 0.00017 Å
• α: 90°
• β: 88.6936 ± 0.0009°
• γ: 90°
• Cell volume: 5704 ± 0.4 ų
• Cell temperature: 280 K
• Ambient diffraction temperature: 285 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Goodness-of-fit parameter for all reflections: 3.15
• Diffraction radiation wavelength: 1.24993 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes