Information card for entry 4327700

Structure parameters

• Chemical name: [(Me4taa)Zr(mu-NBu-t)2Zr(NHBu-t)2] . C7H8
• Formula: C45 H68 N8 Zr2
• Calculated formula: C45 H68 N8 Zr2
• SMILES: C(C)(C)(C)N([Zr]1234[N]5=C(C)C=C(N4c4c(N3C(=CC(=[N]1c3c5cccc3)C)C)cccc4)C)[Zr](NC(C)(C)C)(N2C(C)(C)C)NC(C)(C)C.c1(ccccc1)C
• Title of publication: Mononuclear Amido and Binuclear Imido Zirconium Complexes Supported by Dibenzotetraaza[14]annulene Ligands. X-ray Structure of [(Me4taa)Zr(μ-NR)2Zr(NHR)2] (R = Butor 2,6-C6H3Me2)
• Authors of publication: Georgii I. Nikonov; Alexander J. Blake; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 1107 - 1112
• a: 19.286 ± 0.007 Å
• b: 12.662 ± 0.006 Å
• c: 18.26 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4459 ± 3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0434
• Goodness-of-fit parameter for significantly intense reflections: 0.9519
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No