Information card for entry 4110108

Structure parameters

• Formula: C29 H57 B9 N6 Zr
• Calculated formula: C29 H57 B9 N6 Zr
• SMILES: [Zr]123456([N](=C(N1C(C)C)N(C)C)C(C)C)([N](=C(N2C(C)C)N(C)C)C(C)C)[C]127([CH]893[BH]3%106[BH]6%114[BH]451[BH]15%11[BH]%11%106[BH]693[BH]328[BH]741[BH]5%1163)C1=CCc2c1cccc2
• Title of publication: Reaction of [σ:η5-(C9H6)C2B9H10]Zr(NMe2)(DME) with Guanidines: Metallacarborane-Mediated C-N Bond Cleavage and 1,5-Sigmatropic Rearrangement
• Authors of publication: Hao Shen; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12934 - 12935
• a: 20.613 ± 0.004 Å
• b: 19.343 ± 0.004 Å
• c: 21.189 ± 0.004 Å
• α: 90°
• β: 118.46 ± 0.03°
• γ: 90°
• Cell volume: 7427 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1316
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No