Information card for entry 4325116

Structure parameters

• Formula: C65 H115 Cl0.76 Co Hf I0.24 N5 Na O5 P3
• Calculated formula: C65 H115 Cl0.756 Co Hf I0.244 N5 Na O5 P3
• SMILES: C(C)(C)[P]1(C(C)C)N(c2c(cc(cc2C)C)C)[Hf]2(N([P](C(C)C)(C(C)C)[Co]1([P](C(C)C)(C(C)C)N2c1c(C)cc(C)cc1C)[N]#N)c1c(cc(cc1C)C)C)Cl.[O]1(CCCC1)[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Subtle Differences Between Zr and Hf in Early/Late Heterobimetallic Complexes with Cobalt
• Authors of publication: Vinay N. Setty; Wen Zhou; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4647 - 4655
• a: 14.6354 ± 0.0004 Å
• b: 24.6754 ± 0.0007 Å
• c: 19.2156 ± 0.0006 Å
• α: 90°
• β: 90.2243 ± 0.0016°
• γ: 90°
• Cell volume: 6939.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 10
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0797
• 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: Yes
• Has Fobs: No