Information card for entry 4110111

Structure parameters

• Formula: C27 H50 B9 N5 Zr
• Calculated formula: C27 H50 B9 N5 Zr
• SMILES: [Zr]1234678([C]9%10%11([CH]%12%131[BH]1%146[BH]6%157[BH]789[BH]89%15[BH]%15%146[BH]6%131[BH]1%10%12[BH]%1178[BH]9%1561)C12c2ccccc2C=C1C(NC(C)C)=[N]3C(C)C)[N](C(C)C)=C(N4C(C)C)N(C)C
• 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: 10.992 ± 0.002 Å
• b: 16.856 ± 0.003 Å
• c: 18.66 ± 0.004 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 3416.8 ± 1.2 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: 0.0972
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No