Information card for entry 4089580

Structure parameters

• Common name: compound 5c
• Formula: C33 H49 P Si2 Zr
• Calculated formula: C33 H49 P Si2 Zr
• SMILES: [c]123[cH]4[c]56[c]7([cH]1[Zr]3467(C=P2(c1ccccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C)C(CC5(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: 10.1659 ± 0.0004 Å
• b: 18.0921 ± 0.0007 Å
• c: 18.9573 ± 0.0008 Å
• α: 90°
• β: 99.895 ± 0.003°
• γ: 90°
• Cell volume: 3434.8 ± 0.2 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: 0.0719
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.663
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No