Information card for entry 4325112

Structure parameters

• Formula: C45 H51 Cl Co Hf I N3 P3
• Calculated formula: C45 H51 Cl Co Hf I N3 P3
• SMILES: c1(ccccc1)[P]1(c2ccccc2)N([Hf]23(Cl)[Co]1(I)([P](c1ccccc1)(c1ccccc1)N3C(C)C)[P](c1ccccc1)(c1ccccc1)N2C(C)C)C(C)C
• 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: 20.818 ± 0.0003 Å
• b: 20.818 ± 0.0003 Å
• c: 20.818 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9022.3 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0609
• 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