Information card for entry 4110060

Structure parameters

• Common name: cmpd_5
• Formula: C34 H60 Hf2 N6
• Calculated formula: C34 H60 Hf2 N6
• SMILES: [Hf]123456(N7N1[Hf]7189%10%11([N](=C(N9C(C)C)C)C(C)C)[cH]7[c]%10([c]%11([c]8([c]17C)C)C)C)([N](=C(N3C(C)C)C)C(C)C)[cH]1[c]4([c]5([c]6([c]21C)C)C)C
• Title of publication: Extreme N\τbN Bond Elongation and Facile N-Atom Functionalization Reactions within Two Structurally Versatile New Families of Group 4 Bimetallic "Side-on-Bridged" Dinitrogen Complexes for Zirconium and Hafnium
• Authors of publication: Masakazu Hirotsu; Philip P. Fontaine; Peter Y. Zavalij; Lawrence R. Sita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12690 - 12692
• a: 15.0967 ± 0.0007 Å
• b: 16.03 ± 0.0008 Å
• c: 31.8146 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7699.1 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No