Information card for entry 4077194

Structure parameters

• Chemical name: η^6^-(anti)-9,10-Dimethoxy-1,2,3,4,5,6,7,8-Octahydro-1,4:5,8-dimethano- anthracenechromium(0)tricarbonyl
• Formula: C21 H22 Cr O5
• Calculated formula: C21 H22 Cr O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]5(OC)[c]54[c]3([c]2([c]16[C@@H]1CC[C@H]7C1)OC)[C@@H]1CC[C@H]5C1
• Title of publication: Electron Redistribution of Aromatic Ligands in (Arene)Cr(CO)3Complexes. Structural (Bond-Length) Changes as Quantitative Measures
• Authors of publication: Le Maguères, P.; Lindeman, S. V.; Kochi, J. K.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 115
• a: 10.9954 ± 0.0005 Å
• b: 11.4633 ± 0.0005 Å
• c: 14.4954 ± 0.0006 Å
• α: 90°
• β: 91.072 ± 0.001°
• γ: 90°
• Cell volume: 1826.73 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1437
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections: 0.1304
• Weighted residual factors for significantly intense reflections: 0.0976
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No