Information card for entry 4109625

Structure parameters

• Formula: C29 H41 Cr N2 O2
• Calculated formula: C29 H41 Cr N2 O2
• SMILES: [Cr]1(=O)(=O)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.6122 ± 0.0003 Å
• b: 15.9622 ± 0.0003 Å
• c: 14.1845 ± 0.0001 Å
• α: 90°
• β: 104.439 ± 0.001°
• γ: 90°
• Cell volume: 2765.4 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0965
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No