Information card for entry 4125896

Structure parameters

• Formula: C56 H90 O6
• Calculated formula: C56 H90 O6
• SMILES: c1(cc(c(cc1OCCCCCC)C)OCCCCCC)c1cc(c(c2cc(c(cc2OCCCCCC)C)OCCCCCC)cc1OCCCCCC)OCCCCCC
• Title of publication: Poly-p-hydroquinone Ethers: Isoenergetic Molecular Wires with Length-Invariant Oxidation Potentials and Cation Radical Excitation Energies.
• Authors of publication: Ivanov, Maxim V.; Chebny, Vincent J.; Talipov, Marat R.; Rathore, Rajendra
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 12
• Pages of publication: 4334 - 4337
• a: 18.8592 ± 0.0013 Å
• b: 16.9002 ± 0.0012 Å
• c: 8.2712 ± 0.0006 Å
• α: 90°
• β: 100.573 ± 0.001°
• γ: 90°
• Cell volume: 2591.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No