Information card for entry 2102198

Structure parameters

• Formula: C35 H66 O6
• Calculated formula: C35 H66 O6
• SMILES: C(C(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC
• 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: 57.368 ± 0.001 Å
• b: 22.783 ± 0.001 Å
• c: 5.6945 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7442.8 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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
• Residual factor for all reflections: 0.312
• Residual factor for significantly intense reflections: 0.175
• Weighted residual factors for all reflections: 0.323
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections: 1.547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.5061 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No