Information card for entry 4110107

Structure parameters

• Formula: C17 H32 B9 N O2 Zr
• Calculated formula: C17 H32 B9 N O2 Zr
• SMILES: [Zr]123456([C]789([CH]%10%111[BH]1%123[BH]3%134[BH]457[BH]57%13[BH]%13%123[BH]3%111[BH]18%10[BH]945[BH]7%1331)C12c2ccccc2C=C1)(N(C)C)[O](C)CC[O]6C
• 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: 9.3519 ± 0.0007 Å
• b: 9.8917 ± 0.0008 Å
• c: 14.0682 ± 0.0011 Å
• α: 93.853 ± 0.002°
• β: 104.897 ± 0.002°
• γ: 108.327 ± 0.002°
• Cell volume: 1178.22 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No