Information card for entry 4079181

Structure parameters

• Formula: C38 H52 Hf2 N2 O2
• Calculated formula: C38 H52 Hf2 N2 O2
• SMILES: C[c]12[c]3([c]4([cH]5[c]1(C)[Hf]16782345([cH]2[c]1([c]6(C)[c]7([c]82C)C)C)(N=C=O)O[Hf]12345678([cH]9[c]1([c]2(C)[c]3([c]49C)C)C)([cH]1[c]5([c]6(C)[c]7([c]81C)C)C)C#N)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: 16.756 ± 0.0018 Å
• b: 21.766 ± 0.002 Å
• c: 19.5 ± 0.002 Å
• α: 90°
• β: 98.504 ± 0.002°
• γ: 90°
• Cell volume: 7033.7 ± 1.2 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: 0.0677
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No