Information card for entry 4074810

Structure parameters

• Formula: C36 H56 Hf2 N2
• Calculated formula: C36 H56 Hf2 N2
• SMILES: [c]12([c]3(C)[c]4([cH]5[HfH]6789%10234([cH]2[c]9([c]6([c]7([c]2%10C)C)C)C)([NH]2[NH]8[HfH]346789%10%112([cH]2[c]%11([c]3([c]%10([c]42C)C)C)C)[cH]2[c]6([c]7([c]8([c]92C)C)C)C)[c]15C)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: 22.6682 ± 0.0013 Å
• b: 24.2123 ± 0.0008 Å
• c: 24.2123 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13288.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No