Information card for entry 4079185

Structure parameters

• Formula: C44 H62 Hf2 N4 O4
• Calculated formula: C44 H62 Hf2 N4 O4
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Hf]16789%102345([c]2([cH]7[c]8(C)[cH]9[c]%102C)C)[N](=C2C(=[N]3C(=N\C(C)(C)C)\O[Hf]45789%10%11%123([c]3([cH]4[c]5([c]7([cH]83)C)C)C)([c]3([cH]9[c]%10([cH]%11[c]%123C)C)C)O2)O1)/C(=N/C(C)(C)C)O6)C)C)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: 20.209 ± 0.005 Å
• b: 12.339 ± 0.005 Å
• c: 17.859 ± 0.005 Å
• α: 90°
• β: 106.585 ± 0.005°
• γ: 90°
• Cell volume: 4268 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No