Information card for entry 4101640

Structure parameters

• Formula: C53 H93 Co N5 O2 P3 Zr
• Calculated formula: C53 H93 Co N5 O2 P3 Zr
• SMILES: [Zr]123([Co]([P](N3c3c(cc(cc3C)C)C)(C(C)C)C(C)C)([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)[N]#N)[O]1CCCC1.O(CC)CC
• Title of publication: Metal-metal multiple bonds in early/late heterobimetallics support unusual trigonal monopyramidal geometries at both Zr and Co.
• Authors of publication: Greenwood, Bennett P.; Rowe, Gerard T.; Chen, Chun-Hsing; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 44 - 45
• a: 22.3571 ± 0.0005 Å
• b: 23.4069 ± 0.0005 Å
• c: 21.3354 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11165 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No