Information card for entry 4119106

Structure parameters

• Formula: C36 H43 B N6 Zr
• Calculated formula: C36 H43 B N6 Zr
• SMILES: [BH]12n3c(C)cc(C)[n]3[Zr](Cc3ccccc3)(Cc3ccccc3)(Cc3ccccc3)([n]3c(C)cc(C)n13)[n]1c(C)cc(C)n21
• Title of publication: Unusual Reactivity of Tris(pyrazolyl)borate Zirconium Benzyl Complexes
• Authors of publication: Lee, Han; Jordan, Richard F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 26
• Pages of publication: 9384 - 9385
• a: 10.654 ± 0.005 Å
• b: 12.58 ± 0.006 Å
• c: 14.229 ± 0.007 Å
• α: 97.674 ± 0.007°
• β: 111.169 ± 0.007°
• γ: 106.607 ± 0.007°
• Cell volume: 1643.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No