Information card for entry 4333747

Structure parameters

• Common name: CpCr(CO)2(IMe)
• Formula: C12 H13 Cr N2 O2
• Calculated formula: C12 H13 Cr N2 O2
• SMILES: [Cr]1234(C#[O])(C#[O])(=C5N(C=CN5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Structural and Spectroscopic Characterization of 17- and 18-Electron Piano-Stool Complexes of Chromium. Thermochemical Analyses of Weak Cr-H Bonds
• Authors of publication: Edwin F. van der Eide; Monte L. Helm; Eric D. Walter; R. Morris Bullock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1591 - 1603
• a: 11.485 ± 0.0005 Å
• b: 14.6464 ± 0.0007 Å
• c: 15.372 ± 0.0007 Å
• α: 70.022 ± 0.002°
• β: 87.357 ± 0.002°
• γ: 87.104 ± 0.002°
• Cell volume: 2425.93 ± 0.19 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No