Information card for entry 7022360

Structure parameters

• Formula: C21 H31 N Zr
• Calculated formula: C21 H31 N Zr
• SMILES: [Zr]123456789%10([N]%11[C]7(=[C]8([C]9(=[C]%10%11C(C)(C)C)C)C)C(C)(C)C)[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]2C17
• 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: 9.5908 ± 0.0003 Å
• b: 13.947 ± 0.0004 Å
• c: 14.3385 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917.96 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No