Information card for entry 7028100

Structure parameters

• Formula: C372 H328 Cu72 O6 P20 Se36
• Calculated formula: C372 Cu72 O6 P20 Se36
• SMILES: [Se]1[Cu]2345[Se][Cu]6784[Se][Cu]49%107[Se][Cu]7%11%12%13[Se][Cu]([Cu]%14%156[Se][Cu]6%16([Se]7)([Cu]7%17%11([Se][Cu]%11%18%197[Cu]7%20%21%22[Se][Cu]%23%24%25%26[Se][Cu]%27%285([Se]7)[Cu]57%29%30[Se][Cu]%31%32%33[Cu]%34%35[Se][Cu]%36%37([Se][Cu]%38%39%20([Se][Cu]%209%19%21[Se][Cu]8%10([Cu]8%20[Cu]9%10[Cu]%19%20%21%40[Se][Cu]1%275([Cu]29[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1259[Se][Cu]%27%41%42%43[Se][Cu]%44%45%46%27[Se][Cu]%27%47%44([Se][Cu]2%41%27[Cu]%42([Cu]%45%47[P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cu]2%27%417[Se][Cu]7%4212[Se][Cu]5%43%42([Cu]12%25%20[Se][Cu]5%20%19[Cu]%19%25%42[Cu]%438([Se][Cu]%35%10%215)[Cu]([Cu]5%22%39%43[Se][Cu]8%10%425[Cu]5%21%22%35[Se][Cu]%39%42%43%38[Se][Cu]%38%44%45%42[Se][Cu]%42%26%45([Se][Cu]%26%45%231[Se][Cu]%29%31([Cu]%34([Cu]%42%26[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%36[Cu]%39%44[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%27([Cu]%46%417%45)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1%24%19([Se][Cu]2%201[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1([Se][Cu]2%38([Cu]([Se]5)([Cu]%35%432[P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cu]%221[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Se]%21)([Cu]%258[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%10)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%409[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%11%37[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1%18%33([Se][Cu]36%281[Cu]%30%32[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%16%17[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]4%14)[Cu]%12%15[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Cu]%13[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.COCCOCCOC.COCCOCCOC
• 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: 25.632 ± 0.005 Å
• b: 33.806 ± 0.007 Å
• c: 34.904 ± 0.007 Å
• α: 72.69 ± 0.02°
• β: 87.16 ± 0.02°
• γ: 72.64 ± 0.02°
• Cell volume: 27534 ± 11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections: 0.2554
• Weighted residual factors for significantly intense reflections: 0.2271
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No