Information card for entry 7106506

Structure parameters

• Common name: Octaethyl tetracene-1,2,3,4,7,8,9,10-octacarboxylate
• Chemical name: Octaethyl tetracene-1,2,3,4,7,8,9,10-octacarboxylate
• Formula: C42 H44 O16
• Calculated formula: C42 H44 O16
• SMILES: c1(c(c(c(c2c1cc1c(cc3c(c(c(c(c3c1)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC)c2)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Octaalkyl tetracene-1,2,3,4,7,8,9,10-octacarboxylates: synthesis by twofold [2+2+2] cocyclization and crystallochromy
• Authors of publication: Chitoshi Kitamura; Akira Takenaka; Takeshi Kawase; Takashi Kobayashi; Hiroyoshi Naito
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Pages of publication: 6653
• a: 9.8822 ± 0.0007 Å
• b: 27.2631 ± 0.0005 Å
• c: 8.2149 ± 0.0006 Å
• α: 90°
• β: 65.161 ± 0.008°
• γ: 90°
• Cell volume: 2008.5 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0561
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No