Information card for entry 4108234

Structure parameters

• Formula: C32 H38 O6
• Calculated formula: C32 H38 O6
• SMILES: O(CC#CC#CCOC(=O)c1ccc(OCCCCCC)cc1)C(=O)c1ccc(OCCCCCC)cc1
• Title of publication: Soluble Poly(diacetylene)s Using the Perfluorophenyl-Phenyl Motif as a Supramolecular Synthon
• Authors of publication: Rui Xu; W. Bernd Schweizer; Holger Frauenrath
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11437 - 11445
• a: 25.279 ± 0.005 Å
• b: 7.7559 ± 0.0014 Å
• c: 19.608 ± 0.003 Å
• α: 90°
• β: 129.618 ± 0.01°
• γ: 90°
• Cell volume: 2961.4 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2279
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.677
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No