Information card for entry 7707152

Structure parameters

• Formula: C59 H58 N2 Si Zr
• Calculated formula: C59 H58 N2 Si Zr
• SMILES: [Zr]123456789([c]%10%11cccc([c]4%11[cH]3[c]2([c]1%10[Si](C)(C)[c]16[c]25[c]9(c(ccc2)n2c3ccc(cc3c3cc(ccc23)C)C)[cH]8[c]71C)C)n1c2ccc(cc2c2cc(ccc12)C)C)(C)C.c1(ccccc1)C
• Title of publication: Multisubstituted <i>C</i>₂-symmetric <i>ansa</i>-metallocenes bearing nitrogen heterocycles: influence of substituents on catalytic properties in propylene polymerization at higher temperatures.
• Authors of publication: Kulyabin, Pavel S.; Izmer, Vyatcheslav V.; Goryunov, Georgy P.; Sharikov, Mikhail I.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 18
• Pages of publication: 6170 - 6180
• a: 11.8095 ± 0.0009 Å
• b: 12.3878 ± 0.0009 Å
• c: 16.4897 ± 0.0013 Å
• α: 77.496 ± 0.002°
• β: 85.801 ± 0.002°
• γ: 81.266 ± 0.002°
• Cell volume: 2325.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No