Information card for entry 4108236

Structure parameters

• Formula: C44 H62 O6
• Calculated formula: C44 H62 O6
• SMILES: O(CC#CC#CCOC(=O)c1ccc(OCCCCCCCCCCCC)cc1)C(=O)c1ccc(OCCCCCCCCCCCC)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: 27.6013 ± 0.0007 Å
• b: 7.6701 ± 0.0002 Å
• c: 19.6075 ± 0.0004 Å
• α: 90°
• β: 102.358 ± 0.0008°
• γ: 90°
• Cell volume: 4054.82 ± 0.17 ų
• Cell temperature: 223 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No