Information card for entry 4082960

Structure parameters

• Formula: C63 H97 Co N3 P3 S Zr
• Calculated formula: C63 H97 Co N3 P3 S Zr
• SMILES: [Zr]12([Co]3([S]=[C]3(c3ccccc3)c3ccccc3)([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)[P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)N(c1c(C)cc(C)cc1C)P(C(C)C)C(C)C.CCCCC
• Title of publication: Interaction and Activation of Carbon‒Heteroatom π Bonds with a Zr/Co Heterobimetallic Complex
• Authors of publication: Marquard, Seth L.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2071
• a: 11.4869 ± 0.0004 Å
• b: 13.5596 ± 0.0004 Å
• c: 20.2313 ± 0.0007 Å
• α: 90.478 ± 0.002°
• β: 103.055 ± 0.002°
• γ: 91.907 ± 0.002°
• Cell volume: 3067.63 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No