Information card for entry 7022362

Structure parameters

• Formula: C14 H25 N O2
• Calculated formula: C14 H25 N O2
• SMILES: N1=C(C(=C(C1(OO)C(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: 8.7383 ± 0.0008 Å
• b: 9.5314 ± 0.0008 Å
• c: 9.757 ± 0.0008 Å
• α: 81.31 ± 0.007°
• β: 63.418 ± 0.008°
• γ: 82.113 ± 0.007°
• Cell volume: 716.17 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No