Information card for entry 4077191

Structure parameters

• Chemical name: η^6^-1,4:5,8:9,12-Triethyleno-1,2,3,4,5,6,7,8,9,10,11,12- dodecahydrotriphenylenechromium(0)tricarbonyl
• Formula: C27 H30 Cr O3
• Calculated formula: C27 H30 Cr O3
• SMILES: C(#[O])[Cr]12345([c]67[c]1([c]12[c]5([c]24[c]37C3CCC2CC3)C2CCC1CC2)C1CCC6CC1)(C#[O])C#[O]
• 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: 13.6584 ± 0.0003 Å
• b: 15.5046 ± 0.0003 Å
• c: 10.0386 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.85 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.0953
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No