Information card for entry 4068695

Structure parameters

• Formula: C48 H58 P2 Zr2
• Calculated formula: C48 H58 P2 Zr2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%102345([cH]2[cH]9[cH]6[cH]%10[cH]12)[C](#[C]7c1ccccc1)[P](C(C)C)(C(C)C)[Zr]12345679%10([cH]%11[cH]9[cH]3[cH]2[cH]1%11)([cH]1[cH]%10[cH]6[cH]5[cH]41)[C](#[C]7c1ccccc1)[P]8(C(C)C)C(C)C
• 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: 22.707 ± 0.003 Å
• b: 9.3642 ± 0.0013 Å
• c: 21.053 ± 0.003 Å
• α: 90°
• β: 112.552 ± 0.002°
• γ: 90°
• Cell volume: 4134.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No