Information card for entry 4089579

Structure parameters

• Common name: compound 5a
• Formula: C22 H47 N2 P Si2 Zr
• Calculated formula: C22 H47 N2 P Si2 Zr
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Zr]3456(C=P2(N(C)C)N(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)C)C)C
• Title of publication: Deprotonated P-ylides As Templates for Novel Cyclopentadienyl Phosphonioalkyl, -alkylidene, and -alkylidyne (CpPC) Constrained-Geometry Complexes
• Authors of publication: Schröder, Fabian G.; Lichtenberg, Crispin; Elfferding, Michael; Sundermeyer, Jörg
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5082
• a: 13.4331 ± 0.0004 Å
• b: 15.1972 ± 0.0003 Å
• c: 13.9683 ± 0.0004 Å
• α: 90°
• β: 92.553 ± 0.002°
• γ: 90°
• Cell volume: 2848.74 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No