Information card for entry 4108606

Structure parameters

• Common name: Palladium Carbonyl Phosphine cluster
• Formula: C302 H302 O29 P12 Pd37.05
• Calculated formula: C302 H302 O29 P12 Pd37.05
• SMILES: [Pd]123456789%10%11[Pd]%12%13%14%15%16%17%18%19%20[Pd]%21%22%23%24%25%26%27%28%291[Pd]1%30%31%32%33%34%353[Pd]3%36%37%38%392[Pd]2%40%414%211([Pd]14%21%425([Pd]5%43%44%4563[Pd]36%46%47%48%10%134[Pd]4%10%13%499%12%231[Pd]19%12%23%17%25[Pd]%17%25%50%51%52%16%24[Pd]%16%24%538%22%31([Pd]8%227%30%36([Pd]7%30%11%1453([Pd]35%11%14%31%36[Pd]%54%55%15%17%16([Pd]%15%16%17%20%25[Pd]3%54([Pd]3%196([Pd]6%19%1841([Pd]%12%15([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C6=O)C%17=O)[Pd]%46([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C%47=O)C%19=O)[Pd]%11([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C3=O)C%36=O)([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C%16=O)[C]%31%55=O)([Pd]%24875([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)([C]%30%14=O)C%53=O)C%52=O)[C]%44%48=O)[Pd]%43([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(cc1)C)(C%45=O)C%22=O)[Pd]1345%28%50([Pd]67%26%32[Pd]8%11([Pd]%12%14%15%162([Pd]2%17%27%109([Pd]9%10%291([Pd]68%142([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C9=O)[C]%16%17=O)[Pd]%513([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(cc1)C)(C5=O)C%10=O)([Pd]%40%21%13%12([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)([C]%41%15=O)C%49=O)C%23=O)C%11=O)([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)C7=O)[Pd]%33([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C%34=O)C4=O)[Pd]%37([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)(C%39=O)C%42=O)[C]%35%38=O.C1CCCO1.CCCCCC.CCCCCC.CCCCCC
• Title of publication: Nanosized Pd37(CO)28{P(p-Tolyl)3}12 Containing Geometrically Unprecedented Central 23-Atom Interpenetrating Tri-icosahedral Palladium Kernel of Double Icosahedral Units: Its Postulated Metal-Core Evolution and Resulting Stereochemical Implications
• Authors of publication: Evgueni G. Mednikov; Lawrence F. Dahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14813 - 14821
• a: 20.6439 ± 0.0005 Å
• b: 22.0806 ± 0.0005 Å
• c: 36.0579 ± 0.0008 Å
• α: 96.8°
• β: 90.34°
• γ: 114.67°
• Cell volume: 14803.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No