Information card for entry 4103814

Structure parameters

• Formula: C9 H6 Cr O3
• Calculated formula: C9 H6 Cr O3
• SMILES: C(#[O])[Cr]12345(C#[O])([cH]6[cH]1[cH]3[cH]5[cH]4[cH]26)C#[O]
• Title of publication: The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5-C5H4)}(η5-C5H5)2Fe2
• Authors of publication: Louis J. Farrugia; Cameron Evans; Dieter Lentz; Max Roemer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1251 - 1268
• a: 6.023 ± 0.0002 Å
• b: 10.9397 ± 0.0002 Å
• c: 6.5172 ± 0.0001 Å
• α: 90°
• β: 100.728 ± 0.001°
• γ: 90°
• Cell volume: 421.912 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.011
• Residual factor for significantly intense reflections: 0.0084
• Weighted residual factors for all reflections included in the refinement: 0.01
• Goodness-of-fit parameter for all reflections included in the refinement: 1.662
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes