Information card for entry 2205343

Structure parameters

• Formula: C38 H54 O5
• Calculated formula: C38 H54 O5
• SMILES: O=C1C(=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)/CCC\C1=C/c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.OC(=O)C
• Title of publication: (2<i>E</i>,6<i>E</i>)-2,6-Bis(3,5-di-<i>tert</i>-butyl-4-hydroxybenzylidene)cyclohexanone acetic acid solvate
• Authors of publication: Zhi-Yun Du; Yu-Fang Wang; Xue-Pu Mao; Jiang-Ke Qin; Wei Qiao; Lin Ma; Lian-Quan Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o587 - o588
• a: 12.838 ± 0.007 Å
• b: 16.25 ± 0.009 Å
• c: 17.221 ± 0.009 Å
• α: 90°
• β: 102.376 ± 0.011°
• γ: 90°
• Cell volume: 3509 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes