Information card for entry 1518879

Structure parameters

• Chemical name: compound Zr-2
• Formula: C40 H47 B Cl2 N2 Si Zr
• Calculated formula: C40 H47 B Cl2 N2 Si Zr
• SMILES: [Zr]123456(N(c7cccc([n]17)c1c(B(c7c(cc(cc7C)C)C)c7c(cc(cc7C)C)C)cccc1)[Si]([c]14[c]5([c]6([c]2([c]31C)C)C)C)(C)C)(Cl)Cl
• Title of publication: Group 4 metal complexes bearing the aminoborane motif: origin of tandem ring-opening metathesis/vinyl-insertion polymerization
• Authors of publication: Wang, M.; Xu, G.; Wang, D.; Zou, Y.; Frey, W.; Buchmeiser, M. R.
• Journal of publication: Polym. Chem.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3290
• a: 9.9361 ± 0.0007 Å
• b: 12.4723 ± 0.0008 Å
• c: 15.9 ± 0.0011 Å
• α: 84.293 ± 0.003°
• β: 73.108 ± 0.003°
• γ: 83.935 ± 0.003°
• Cell volume: 1870 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No