Information card for entry 7028098

Structure parameters

• Formula: C232 H180 Cu32 O4 P12 Se16
• Calculated formula: C232 H180 Cu32 O4 P12 Se16
• SMILES: [Se]12345[Cu]6789%10%11%12[Se]%13%14%15%16[Cu]%17%18%19%20%21%227[Se]7%23%24%25[Cu]%26%27%28%29%30%13%18[Se]%13%18%31[Cu]%32%33%34%24%27([Se]%24%27%35[Cu]%36%37%38%397%26%32[Se]7%26%32%40[Cu]%41%42%43%44%45%46%47%48%36[Se]%36%49%50%51[Cu]%52%53%54%55%56%41[Se]%41%57%58[Cu]%59%60%61%62%54([Se]%54%63%64%52[Cu]%52%65%66%67%68%53%60[Se]%53%60%69%70[Cu]%71%72%73%74%75%76[Se]%77%78%79%80[Cu]%81%82%20%23([Se]%20%23%17[Cu]%17%838%14%19([Se]8%146[Cu]6%19%849[Se]9%85%71[Cu]%71%86([Se]%87%88%89[Cu]%90%912%54([Cu]2%54%63%66%69%75%88[Cu]%60%749%71%87([Cu]3%76%19%85%86%89%902[Cu]2391%10%72%776([Cu]167%42%65%53%73%78[Cu]4%43%49%55%64%91%542[Cu]5%11%16%29%46%503([Cu]%15%28%13%36([Cu]%30%18%33%27%38%47%51([Cu]%24%37%44%41[Cu]23%26%45%56%57%61%67[Se]%59%52([Cu]%32%68%7012[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%58%623[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%31%34%35[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%22%25%39%40%48%80%8296)[Cu]%12%21%79%81%23%83%14%84[Cu]%20%178[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Syntheses and structures of new copper(I) selenide clusters [Cu32Se16(PPh3)12], [Cu52Se26(PPh3)16] and [Cu72Se36(PPh3)20] †
• Authors of publication: Eichhöfer, Andreas; Fenske, Dieter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 2969
• a: 19.319 ± 0.004 Å
• b: 21.531 ± 0.004 Å
• c: 33.931 ± 0.007 Å
• α: 79.58 ± 0.03°
• β: 80.11 ± 0.03°
• γ: 74.37 ± 0.03°
• Cell volume: 13255 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections: 0.2516
• Weighted residual factors for significantly intense reflections: 0.2276
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No