Information card for entry 4068698

Structure parameters

• Formula: C30 H39 P Zr
• Calculated formula: C30 H39 P Zr
• SMILES: [Zr]123456789(C(=C(C(c%10ccccc%10)=C1P(C(C)C)C(C)C)CC)CC)([cH]1[cH]9[cH]4[cH]6[cH]21)[cH]1[cH]8[cH]7[cH]5[cH]31
• 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: 13.728 ± 0.0018 Å
• b: 9.8567 ± 0.0013 Å
• c: 20.224 ± 0.003 Å
• α: 90°
• β: 109.002 ± 0.002°
• γ: 90°
• Cell volume: 2587.4 ± 0.6 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No