Information card for entry 4079182

Structure parameters

• Formula: C76 H104 Hf4 N4 O6
• Calculated formula: C76 H104 Hf4 N4 O6
• SMILES: [c]12([c]3(C)[Hf]456789%102([c]([cH]14)(C)[cH]3%10)([c]1([c]6([cH]7[c]8([cH]91)C)C)C)N=C1C(=N[Hf]2346789%10(OC%11C(=N[Hf]%12%13%14%15%16%17%18%19(O1)([c]1([c]%15([cH]%14[c]%13([cH]%121)C)C)C)[c]1([cH]%16[c]%17([cH]%18[c]%191C)C)C)O[Hf]1%12%13%14%15%16%17%18([c]%19([c]1([cH]%12[c]%13([cH]%14%19)C)C)C)([c]1([c]%15([cH]%16[c]%17([cH]%181)C)C)C)N=%11)([c]1([c]6([cH]4[c]3([cH]21)C)C)C)[c]1([cH]7[c]8([cH]9[c]%101C)C)C)O5)C.C1CCCO1.C1CCCO1
• Title of publication: Di- and Tetrametallic Hafnocene Oxamidides Prepared from CO-Induced N2Bond Cleavage and Thermal Rearrangement to Hafnocene Cyanide Derivatives
• Authors of publication: Semproni, Scott P.; Margulieux, Grant W.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6278
• a: 10.709 ± 0.005 Å
• b: 12.121 ± 0.005 Å
• c: 15.003 ± 0.005 Å
• α: 73.565 ± 0.005°
• β: 73.88 ± 0.005°
• γ: 80.049 ± 0.005°
• Cell volume: 1785 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No