Information card for entry 4079184

Structure parameters

• Formula: C92 H122 Hf4 N6 O6
• Calculated formula: C92 H122 Hf4 N6 O6
• SMILES: C12C(=N[Hf]3456789%10(OC%11C(=N[Hf]%12%13%14%15%16%17%18%19(O2)([cH]2[c]%12([cH]%13[c]%14([c]%152C)C)C)[c]2([cH]%16[c]%17([cH]%18[c]%192C)C)C)O[Hf]2%12%13%14%15%16%17%18%19([cH]%20[c]%15([c]%14([cH]%13[c]2%20C)C)C)([N]=%11/C(=N/C(C)(C)C)O%12)[c]2([cH]%16[c]%17([c]%18([cH]%192)C)C)C)([cH]2[c]3([cH]4[c]5([c]62C)C)C)[c]2([cH]7[c]8([cH]9[c]%102C)C)C)O[Hf]23456789%10([N]=1C(=N\C(C)(C)C)\O2)([c]1(C)[c]9([cH]8[c]7([cH]%101)C)C)[cH]1[c]6([c]5([cH]4[c]31C)C)C.c1cc(ccc1)C.c1cccc(c1)C
• 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: 18.113 ± 0.0016 Å
• b: 21.725 ± 0.002 Å
• c: 10.8591 ± 0.001 Å
• α: 90°
• β: 97.353 ± 0.002°
• γ: 90°
• Cell volume: 4238 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No