Information card for entry 4114804

Structure parameters

• Formula: C10 H8 Cr N2 O5
• Calculated formula: C10 H8 Cr N2 O5
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C1N(N(C=C1)C)C
• Title of publication: Electron Delocalization in Acyclic and N-Heterocyclic Carbenes and Their Complexes: A Combined Experimental and Theoretical Charge-Density Study
• Authors of publication: Maxim Tafipolsky; Wolfgang Scherer; Karl Öfele; Georg Artus; Bjørn Pedersen; Wolfgang A. Herrmann; G. Sean McGrady
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5865 - 5880
• a: 9.719 ± 0.0002 Å
• b: 6.765 ± 0.0001 Å
• c: 18.174 ± 0.0004 Å
• α: 90°
• β: 93.314 ± 0.001°
• γ: 90°
• Cell volume: 1192.92 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No