Information card for entry 4109623

Structure parameters

• Common name: [(i-Pr2Ph)2nacnacCr]2(CO)3
• Formula: C66 H94 Cr2 N4 O3
• Calculated formula: C61 H82 Cr2 N4 O3
• SMILES: [Cr]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)(C#[O])C#[O][Cr]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]#C2
• Title of publication: Binding and Activation of Small Molecules by Three-Coordinate Cr(I)
• Authors of publication: Wesley H. Monillas; Glenn P. A. Yap; Leonard A. MacAdams; Klaus H. Theopold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8090 - 8091
• a: 13.824 ± 0.005 Å
• b: 21.1 ± 0.009 Å
• c: 21.238 ± 0.008 Å
• α: 90°
• β: 93.91 ± 0.03°
• γ: 90°
• Cell volume: 6180 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No