Information card for entry 4114805

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(C=CN1C)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: 13.244 ± 0.0003 Å
• b: 10.551 ± 0.0002 Å
• c: 18.117 ± 0.0003 Å
• α: 90°
• β: 106.538 ± 0.001°
• γ: 90°
• Cell volume: 2426.89 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No