Information card for entry 4074809

Structure parameters

• Formula: C36 H52 Hf2 N2
• Calculated formula: C36 H52 Hf2 N2
• SMILES: [cH]12[c]3([c]4([c]5([c]1(C)[Hf]167892345([cH]2[c]1([c]8([c]9([c]72C)C)C)C)[N]1=[N]6[Hf]234567891([cH]1[c]2([c]3([c]4([c]51C)C)C)C)[cH]1[c]6([c]8([c]9([c]71C)C)C)C)C)C)C
• Title of publication: N2Hydrogenation Promoted by a Side-On Bound Hafnocene Dinitrogen Complex
• Authors of publication: Bernskoetter, Wesley H.; Olmos, Andrea V.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 1021
• a: 11.0398 ± 0.0009 Å
• b: 13.6317 ± 0.0007 Å
• c: 21.2557 ± 0.0012 Å
• α: 90°
• β: 95.788 ± 0.003°
• γ: 90°
• Cell volume: 3182.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1028
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No