Information card for entry 4068696

Structure parameters

• Formula: C38 H36 N P Zr
• Calculated formula: C38 H36 N P Zr
• SMILES: [Zr]123456789([n]%10ccccc%10)([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]81)C(=C9c1c(cc(cc1C)C)C)P(c1ccccc1)c1ccccc1
• 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: 10.0566 ± 0.0006 Å
• b: 8.5559 ± 0.0005 Å
• c: 35.792 ± 0.002 Å
• α: 90°
• β: 94.276 ± 0.001°
• γ: 90°
• Cell volume: 3071.1 ± 0.3 ų
• Cell temperature: 173.2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.407
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No