Information card for entry 4110066

Structure parameters

• Common name: cmpd_10
• Formula: C34 H60 Br2 Hf2 N6
• Calculated formula: C34 H60 Br2 Hf2 N6
• SMILES: [Hf]123456(Br)([N]7[Hf]89%10%11%12(Br)([N]1=7)([N](=C(N8C(C)C)C)C(C)C)[cH]1[c]%12([c]%11([c]%10([c]91C)C)C)C)([N](=C(N2C(C)C)C)C(C)C)[cH]1[c]6([c]5([c]4([c]31C)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: 10.5064 ± 0.001 Å
• b: 32.344 ± 0.003 Å
• c: 11.6972 ± 0.0011 Å
• α: 90°
• β: 95.079 ± 0.001°
• γ: 90°
• Cell volume: 3959.3 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No