Information card for entry 4333748

Structure parameters

• Common name: K[CpCr(CO)2(IMe)]
• Formula: C60 H76 Cr4 K4 N8 O11
• Calculated formula: C60 H76 Cr4 K4 N8 O11
• SMILES: [Cr]1234(C#[O])(C#[O])(=C5N(C)C=CN5C)[cH]5[cH]1[cH]2[cH]3[cH]45.[K+].O1CCCC1
• 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: 7.5173 ± 0.0002 Å
• b: 25.0725 ± 0.0006 Å
• c: 17.4342 ± 0.0004 Å
• α: 90°
• β: 98.219 ± 0.002°
• γ: 90°
• Cell volume: 3252.2 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No