Information card for entry 4514743

Structure parameters

• Common name: KG_665
• Formula: C35 H65 Co I N2 O P3 Zr
• Calculated formula: C35 H65 Co I N2 O P3 Zr
• SMILES: [Zr]123([CoH]([H]1)([P](N2c1cc(cc(c1)C)C)(C(C)C)C(C)C)([P](N3c1cc(cc(c1)C)C)(C(C)C)C(C)C)[P](C)(C)C)(I)[O]1CCCC1
• Title of publication: Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
• Authors of publication: Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3153
• a: 38.6599 ± 0.0012 Å
• b: 12.0858 ± 0.0004 Å
• c: 18.3535 ± 0.0006 Å
• α: 90°
• β: 103.833 ± 0.002°
• γ: 90°
• Cell volume: 8326.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No