Information card for entry 7022359

Structure parameters

• Formula: C19 H27 N Zr
• Calculated formula: C19 H27 N Zr
• SMILES: [Zr]123456789%10([N]%11[C]7(=[CH]8[CH]9=[C]%10%11C(C)(C)C)C(C)(C)C)[CH]7=[CH]1[CH]2=[CH]3[CH]4=[CH]5C67
• 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: 6.4001 ± 0.0002 Å
• b: 29.9375 ± 0.0012 Å
• c: 9.392 ± 0.0004 Å
• α: 90°
• β: 103.842 ± 0.004°
• γ: 90°
• Cell volume: 1747.28 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No