Information card for entry 7022361

Structure parameters

• Formula: C22 H34 N2 Zr
• Calculated formula: C22 H34 N2 Zr
• SMILES: [Zr]123456789%10([N]%11[C]8(=[N]1[C]%10(=[C]9%11C(C)(C)C)C(C)(C)C)C(C)(C)C)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6C71
• Title of publication: Sterically encumbered pyrrolyl ligands and their incorporation into the cycloheptatrienyl zirconium coordination sphere.
• Authors of publication: Kreye, Markus; Glöckner, Andreas; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 6
• Pages of publication: 2192 - 2200
• a: 9.3606 ± 0.0002 Å
• b: 25.441 ± 0.0004 Å
• c: 9.9949 ± 0.0003 Å
• α: 90°
• β: 116.929 ± 0.003°
• γ: 90°
• Cell volume: 2122.13 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No