Information card for entry 4110064

Structure parameters

• Common name: cmpd_9a
• Formula: C36 H65 Br Hf2 N6
• Calculated formula: C36 H65 Br Hf2 N6
• SMILES: [Hf]1234567([Br][Hf]89%10%11%12%13(N2[N]18CC)(N(C(=[N]9C(C)C)C)C(C)C)[cH]1[c]%11([c]%12([c]%13([c]%101C)C)C)C)(N(=C([N]3C(C)C)C)C(C)C)[cH]1[c]5([c]6([c]7([c]41C)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: 10.1039 ± 0.0006 Å
• b: 12.1053 ± 0.0007 Å
• c: 16.7525 ± 0.001 Å
• α: 108.998 ± 0.001°
• β: 92.159 ± 0.001°
• γ: 90.871 ± 0.001°
• Cell volume: 1935.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No