Information card for entry 4079186

Structure parameters

• Formula: C34 H44 Hf2 N2 O2
• Calculated formula: C34 H44 Hf2 N2 O2
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Hf]16782345([c]2([cH]8[c]7([c]6([cH]12)C)C)C)(C#N)O[Hf]12345678([cH]9[c]1([cH]2[c]3([c]49C)C)C)([cH]1[c]5([cH]6[c]7([c]81C)C)C)N=C=O)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: 9.345 ± 0.005 Å
• c: 16.632 ± 0.005 Å
• α: 90°
• β: 98.321 ± 0.005°
• γ: 90°
• Cell volume: 3108 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No