Information card for entry 7022358

Structure parameters

• Formula: C26 H48 K N O6
• Calculated formula: C26 H48 K N O6
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[N-]1C(=C(C(=[C]1C(C)(C)C)C)C)C(C)(C)C
• 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: 9.8304 ± 0.0002 Å
• b: 17.5251 ± 0.0004 Å
• c: 16.598 ± 0.0003 Å
• α: 90°
• β: 90.083 ± 0.002°
• γ: 90°
• Cell volume: 2859.48 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No