Information card for entry 4082962

Structure parameters

• Formula: C58 H84 Co N4 P3 Zr
• Calculated formula: C58 H84 Co N4 P3 Zr
• SMILES: [Zr]123([Co]4([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]3=C(c1c4cccc1)c1ccccc1)N(c1c(C)cc(C)cc1C)P(C(C)C)C(C)C
• 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: 11.3707 ± 0.0015 Å
• b: 19.982 ± 0.003 Å
• c: 13.084 ± 0.003 Å
• α: 90°
• β: 108.385 ± 0.008°
• γ: 90°
• Cell volume: 2821.1 ± 0.9 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1378
• 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