Information card for entry 4063539

Structure parameters

• Formula: C42 H48 N2 Si Zr
• Calculated formula: C42 H48 N2 Si Zr
• SMILES: [Zr]123456(N(C(C)(C)C)[Si]([c]27[c]3([c]4([c]5([c]17C)C)C)C)(C)C)N(c1ccccc1)C(c1ccccc1)C(c1ccccc1)=C6c1ccccc1
• 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: 15.5425 ± 0.0018 Å
• b: 14.6123 ± 0.0016 Å
• c: 16.4795 ± 0.0018 Å
• α: 90°
• β: 102.656 ± 0.002°
• γ: 90°
• Cell volume: 3651.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No