Information card for entry 2102199

Structure parameters

• Formula: C47 H90 O6
• Calculated formula: C47 H90 O6
• SMILES: C(C(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• Title of publication: Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols
• Authors of publication: Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1103 - 1111
• a: 76.21 ± 0.04 Å
• b: 22.63 ± 0.01 Å
• c: 5.673 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9784 ± 8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• RFsqd: 7.4
• Residual factor R(I) for significantly intense reflections: 5.7
• Goodness-of-fit parameter for all reflections: 2.92
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.650515 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No