Information card for entry 4121131

Structure parameters

• Formula: C37 H59 Cr N2 Si2
• Calculated formula: C37 H59 Cr N2 Si2
• SMILES: [Cr]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)C(=C2[Si](C)(C)C)[Si](C)(C)C
• Title of publication: The Direct Oxidative Addition of O2 to a Mononuclear Cr(I) Complex Is Spin Forbidden
• Authors of publication: Fang Dai; Glenn P. A. Yap; Klaus H. Theopold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16774 - 16776
• a: 9.4237 ± 0.0011 Å
• b: 12.0092 ± 0.0014 Å
• c: 17.741 ± 0.002 Å
• α: 87.298 ± 0.002°
• β: 79.583 ± 0.002°
• γ: 79.018 ± 0.002°
• Cell volume: 1938.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0973
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No