Information card for entry 4063538

Structure parameters

• Formula: C31 H32 N P Zr
• Calculated formula: C31 H32 N P Zr
• SMILES: [Zr]123456789(N(C8c8ccccc8)c8ccccc8)([cH]8[cH]1[cH]2[cH]3[cH]48)([cH]1[cH]5[cH]6[cH]7[cH]19)[P](c1ccccc1)(C)C
• Title of publication: Mechanism of the Reaction of Alkynes with a "Constrained Geometry" Zirconaaziridine. PMe3Dissociates More Rapidly from the Constrained Geometry Complex than from its Cp2Analogue
• Authors of publication: Kristian, Kathleen E.; Iimura, Masanori; Cummings, Sarah A.; Norton, Jack R.; Janak, Kevin E.; Pang, Keliang
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 493 - 498
• a: 9.1153 ± 0.0004 Å
• b: 18.2056 ± 0.0007 Å
• c: 15.9726 ± 0.0006 Å
• α: 90°
• β: 106.162 ± 0.001°
• γ: 90°
• Cell volume: 2545.89 ± 0.18 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No