Information card for entry 4068699

Structure parameters

• Formula: C36 H35 P Zr
• Calculated formula: C36 H35 P Zr
• SMILES: [Zr]123456789(C(=C(C(=C1P(c1ccccc1)c1ccccc1)c1ccccc1)CC)CC)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Unsymmetrical Zirconacyclopentadienes from Isolated Zirconacyclopropenes with 1-Alkynylphosphine Ligands
• Authors of publication: Miller, Adam D.; Johnson, Samuel A.; Tupper, Karl A.; McBee, Jennifer L.; Tilley, T. Don
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1252
• a: 29.784 ± 0.006 Å
• b: 9.968 ± 0.002 Å
• c: 19.424 ± 0.004 Å
• α: 90°
• β: 96.4 ± 0.03°
• γ: 90°
• Cell volume: 5731 ± 2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No