Information card for entry 4333749

Structure parameters

• Common name: K+(18-crown-6)[CpCr(CO)2(IMe)]
• Formula: C52 H82 Cr2 K2 N4 O17
• Calculated formula: C52 H82 Cr2 K2 N4 O17
• SMILES: [Cr]12345(C#[O][K]6789%10([O]#C1)[O]1CC[O]7CC[O]8CC[O]9CC[O]%10CC[O]6CC1)(=C1N(C=CN1C)C)[cH]1[cH]2[cH]3[cH]4[cH]51.[Cr]1234(C#[O])(C#[O][K]56789[O]%10CC[O]6CC[O]7CC[O]8CC[O]9CC[O]5CC%10)(=C5N(C=CN5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.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: 16.4326 ± 0.0005 Å
• b: 22.3721 ± 0.0006 Å
• c: 16.2384 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5969.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No