Information card for entry 4114806

Structure parameters

• Formula: C17 H28 Cr N2 O4
• Calculated formula: C17 H28 Cr N2 O4
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])=C(N(C(C)C)C(C)C)N(C(C)C)C(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: 8.1983 ± 0.0001 Å
• b: 12.5454 ± 0.0001 Å
• c: 18.9873 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.86 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No