Information card for entry 4079183

Structure parameters

• Formula: C46 H72 Hf2 N2 O2 Si2
• Calculated formula: C46 H72 Hf2 N2 O2 Si2
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C)[HfH]167892345([c]2([cH]9[c]8([cH]7[c]62C)C)C)[N](=C2C(O1)=[N]([HfH]13456789([c]%10([cH]1[c]3([cH]4[c]5%10C)C)C)([c]1([cH]9[c]8([cH]7[c]61C)C)C)O2)[SiH2]C1CCCCC1)[SiH2]C1CCCCC1)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: 9.588 ± 0.005 Å
• b: 10.972 ± 0.005 Å
• c: 11.333 ± 0.005 Å
• α: 87.33 ± 0.005°
• β: 69.543 ± 0.005°
• γ: 87.477 ± 0.005°
• Cell volume: 1115.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0143
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No