Information card for entry 4102606

Structure parameters

• Chemical name: 1,4-Diacetoxy-5,12-dihydro-5,12-methanotetracene
• Formula: C23 H18 O4
• Calculated formula: C23 H18 O4
• SMILES: O(c1ccc(OC(=O)C)c2[C@H]3C[C@H](c4cc5ccccc5cc34)c12)C(=O)C
• Title of publication: Intramolecular Electronic Interactions between Nonconjugated Arene and Quinone Chromophores
• Authors of publication: Georg Jansen; Björn Kahlert; Frank-Gerrit Klärner; Roland Boese; Dieter Bläser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8581 - 8592
• a: 8.471 ± 0.01 Å
• b: 26.9 ± 0.03 Å
• c: 8.217 ± 0.009 Å
• α: 90°
• β: 93.28 ± 0.02°
• γ: 90°
• Cell volume: 1869 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1746
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No