Information card for entry 2100698

Structure parameters

• Common name: beta(VI)Ivory Coast cocoa butter
• Formula: C55 H108 O6
• Calculated formula: C55 H108 O6
• SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• Title of publication: Structures of mono-unsaturated triacylglycerols. I. The β~1~ 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: 1121 - 1130
• a: 5.44779 ± 0.00018 Å
• b: 128.71 ± 0.02 Å
• c: 8.20093 ± 0.00018 Å
• α: 90°
• β: 88.614 ± 0.003°
• γ: 90°
• Cell volume: 5748.7 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 5.09
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No