Information card for entry 4109624

Structure parameters

• Common name: [(i-Pr2Ph)2nacnacCr]2(C2H4)
• Formula: C60 H86 Cr2 N4
• Calculated formula: C60 H86 Cr2 N4
• SMILES: [Cr]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH2]1[CH2]2[Cr]21N(C(=CC(=[N]2c1c(cccc1C(C)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: 8.9247 ± 0.0014 Å
• b: 14.565 ± 0.002 Å
• c: 21.197 ± 0.003 Å
• α: 90°
• β: 91.209 ± 0.003°
• γ: 90°
• Cell volume: 2754.7 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No