Information card for entry 7010776

Structure parameters

• Formula: C68 H135 O23 P15 Pd35
• Calculated formula: C68 H135 O23 P15 Pd35
• SMILES: [Pd]123456789%10%11[Pd]%12%13%14%15%16%17%18%19%20%21[Pd]%22%23%24%25%26%27%28%29%301[Pd]1%31%32%33%34%35%36%372[Pd]2%38%39%40%41%42%433[Pd]3%44%45%46%47%48%494%12[Pd]4%12%50%51%38([Pd]%38%52%53%54%312([Pd]2%31%55%56%57%231([Pd]1%23%58%59%60%61%62%13%22[Pd]%13%22%63%64%1434([Pd]%12%3821([Pd]5%15%24%32%39%44%50%52%31%23%13)([P](C)(C)C)([C]%51%53=O)[C]%61%63=O)[Pd]1234%20%59([Pd]5%12%13%14%15%20%23%17%26%58[Pd]%17%24%26%31%32%38%39%44%27[Pd]%27%50%51%52%53%58%596%25%33[Pd]6%25%33%61%63%65%66%677[Pd]7%68%69%70%71%72%738%16%45[Pd]8%16%45%74%75%25([Pd]%25%76%17%276([Pd]6%12%24%16([Pd]%12%16%181578([Pd]9%19%28%13%26%50%33%68%45%256)([Pd]%70%74([Pd]1%21%472%71%12([Pd]%223([P](C)(C)C)(C%64=O)C1=O)C%49=O)([P](C)(C)C)(C%73=O)C%16=O)[C]4%20=O)([Pd]%14%32([Pd]12%30%60%15%38([Pd]%29%34%55%31%51([Pd]%561([P](C)(C)C)(C%57=O)C2=O)([P](C)(C)C)[C]%39%58=O)C%62=O)([P](C)(C)C)(C%23=O)C%44=O)([P](C)(C)C)[C]%75%76=O)([Pd]%52%63([Pd]12%11%35%53%65([Pd]%10%40%46%61%69([Pd]%411([P](C)(C)C)(C%43=O)C2=O)([P](C)(C)C)[C]%66%72=O)C%37=O)([P](C)(C)C)(C%59=O)C%67=O)[P](C)(C)C)[P](C)(C)C)[P](C)(C)C)[C]%36%54=O)[P](C)(C)C)([P](C)(C)C)[C]%42%48=O
• Title of publication: High-nuclearity palladium carbonyl trimethylphosphine clusters containing unprecedented face-condensed icosahedral-based transition-metal core geometries: proposed growth patterns from a centered Pd13 icosahedron†
• Authors of publication: Tran, Nguyet T.; Kawano, Masaki; Dahl, Lawrence F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 2731
• a: 16.629 ± 0.0002 Å
• b: 17.506 ± 0.0002 Å
• c: 25.0118 ± 0.0003 Å
• α: 75.353 ± 0.002°
• β: 89.019 ± 0.002°
• γ: 83.392 ± 0.002°
• Cell volume: 6997.15 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.2234
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No