Information card for entry 4089578

Structure parameters

• Common name: compound 4b
• Formula: C35 H45 P Zr
• Calculated formula: C35 H45 P Zr
• SMILES: [Zr]12345([c]6([P+](C1)(C(C)(C)C)C(C)(C)C)[cH]2[cH]5[cH]4[cH]36)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 10.8359 ± 0.0005 Å
• b: 11.6565 ± 0.0007 Å
• c: 13.594 ± 0.0008 Å
• α: 107.772 ± 0.004°
• β: 108.223 ± 0.004°
• γ: 98.351 ± 0.004°
• Cell volume: 1497.1 ± 0.16 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: 0.0668
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No