Information card for entry 2226701

Structure parameters

• Chemical name: 4,4'-[2,5-Bis(dodecyloxy)-<i>p</i>-phenylene]bis(2-methylbut-3-yn-2-ol)
• Formula: C40 H66 O4
• Calculated formula: C40 H66 O4
• SMILES: O(c1c(cc(OCCCCCCCCCCCC)c(c1)C#CC(O)(C)C)C#CC(O)(C)C)CCCCCCCCCCCC
• Title of publication: 4,4'-[2,5-Bis(dodecyloxy)-<i>p</i>-phenylene]bis(2-methylbut-3-yn-2-ol)
• Authors of publication: Zhang, Xiao-wei; Gu, Zhong-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1521
• a: 9.1325 ± 0.0009 Å
• b: 9.707 ± 0.001 Å
• c: 22.9107 ± 0.0019 Å
• α: 85.81 ± 0.001°
• β: 88.512 ± 0.002°
• γ: 79.373 ± 0.001°
• Cell volume: 1990.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1854
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes