Information card for entry 4068697

Structure parameters

• Formula: C50 H40 P2 Zr
• Calculated formula: C50 H41 P2 Zr
• SMILES: [Zr]123456789(C(P(c%10ccccc%10)c%10ccccc%10)=C(C(C1P(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]6[cH]8[cH]51)[cH]1[cH]3[cH]4[cH]9[cH]71
• 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: 12.5012 ± 0.0005 Å
• b: 18.8781 ± 0.0007 Å
• c: 17.1579 ± 0.0007 Å
• α: 90°
• β: 108.181 ± 0.001°
• γ: 90°
• Cell volume: 3847.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No