Information card for entry 4077193

Structure parameters

• Chemical name: η^6^-1,2,3,4,7,8,9,10-Octahydro-1,1,4,4,7,7,10,10-octamethylnaphthacene- chromium(0)tricarbonyl
• Formula: C29 H36 Cr O3
• Calculated formula: C29 H36 Cr O3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67cc8c(c[c]16[cH]2[c]13[c]4([cH]57)C(CCC1(C)C)(C)C)C(CCC8(C)C)(C)C
• 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: 12.6747 ± 0.0002 Å
• b: 15.2089 ± 0.0002 Å
• c: 13.0697 ± 0.0002 Å
• α: 90°
• β: 90.544 ± 0.001°
• γ: 90°
• Cell volume: 2519.31 ± 0.06 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: 0.1493
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1509
• Weighted residual factors for significantly intense reflections: 0.116
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No