Information card for entry 4070039

Structure parameters

• Formula: C65.5 H47 Cl5 O5 P4 Pt W
• Calculated formula: C65.5 H47 Cl5 O5 P4 Pt W
• SMILES: [O]#C[W]1(C#[O])(C#[O])(C#[O])[P](c2c3c(c4c(c2C#C[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Pt](Cl)(Cl)[P]4(c1ccccc1)c1ccccc1)[C@@H]1O[C@H]3C=C1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[O]#C[W]1(C#[O])(C#[O])(C#[O])[P](c2c3c(c4c(c2C#C[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Pt](Cl)(Cl)[P]4(c1ccccc1)c1ccccc1)[C@H]1O[C@@H]3C=C1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Metal-Templated 4 + 2 Cycloaddition Reaction of an Alkyne and a Diyne To Form a 1,2-Aryne
• Authors of publication: Tsui, Jordan A.; Sterenberg, Brian T.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 4906
• a: 12.8427 ± 0.0004 Å
• b: 12.9298 ± 0.0004 Å
• c: 18.6476 ± 0.0005 Å
• α: 95.43°
• β: 91.47°
• γ: 102.04°
• Cell volume: 3011.52 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No