Information card for entry 4102607

Structure parameters

• Chemical name: 1,4-Dimethoxy-5,14-dihydro-5,14-methanopentacene
• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• SMILES: O(c1ccc(OC)c2[C@H]3C[C@H](c4cc5cc6ccccc6cc5cc34)c12)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: 11.917 ± 0.008 Å
• b: 10.215 ± 0.007 Å
• c: 15.634 ± 0.01 Å
• α: 90°
• β: 102.999 ± 0.014°
• γ: 90°
• Cell volume: 1854 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 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: 0.1048
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No