Information card for entry 4075727

Structure parameters

• Formula: C212 H246 Cu20 Fe4 O8 P10 Se14
• Calculated formula: C212 H246 Cu20 Fe4 O8 P10 Se14
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[Se]12[Cu]4567[Cu]89%10%11%12%13%14[Cu]%15%16%17%18%19[Cu]%20%21([P](c%22ccccc%22)(c%22ccccc%22)CC)[Se]%2235[Cu]35%23%247[Cu]7%25%26%27([P](c%28ccccc%28)(c%28ccccc%28)CC)[Cu]%28%29%30%31%32[Cu]%33%34%35%11[Cu]%11149([Cu]2([P](c1ccccc1)(c1ccccc1)CC)([P](c1ccccc1)(CC)c1ccccc1)[Se]%35%11[c]12[cH]4[cH]9[cH]%11[cH]1[Fe]1%35%36%37249%11[c]2([cH]1[cH]%35[cH]%36[cH]%372)[Se]%30%34[Cu]1%28([P](c2ccccc2)(c2ccccc2)CC)[Se]249[Cu]%11%28%30%34%10[Cu]8%15([P](c8ccccc8)(c8ccccc8)CC)([Se]6%12%17%21)([Se]%13%33%11[Cu]2%28[P](c2ccccc2)(CC)c2ccccc2)[Se]268%19%34[Cu]%10%11%129%30[Cu]9%1337%292([Cu]2376%10[Cu]([P](c6ccccc6)(c6ccccc6)CC)([P](c6ccccc6)(c6ccccc6)CC)([Se]%113[c]36[cH]%10[cH]%11[cH]%15[cH]3[Fe]3%17%19%216%10%11%15[c]64[cH]%21[cH]%19[cH]%17[cH]36)[Se]37[c]46[cH]7[cH]%10[Fe]%11%15%17%19%2147([c]4([cH]%11[cH]%15[cH]%17[cH]%194)[Se]%16%20[Cu]%188923[Se]%23%27%13[Cu]%22%24[P](c2ccccc2)(c2ccccc2)CC)[cH]6[cH]%10%21)[Se]%25%311%12)[Se]%145%26%32.C1OCCC1.C1COCC1.C1OCCC1.O1CCCC1.C1CCCO1.C1COCC1.C1OCCC1.O1CCCC1
• Title of publication: Ferrocenyl-Passivated Nanoclusters: Synthesis of [Cu20Se6(Se2fc)4(PR2R‘)10] and [Cu40Se12(Se2fc)8(PPh3)9]
• Authors of publication: Wallbank, Andrew I.; Borecki, Aneta; Taylor, Nicholas J.; Corrigan, John F.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 788
• a: 17.6298 ± 0.0004 Å
• b: 18.2844 ± 0.0003 Å
• c: 19.013 ± 0.0005 Å
• α: 79.948 ± 0.001°
• β: 89.293 ± 0.001°
• γ: 63.643 ± 0.001°
• Cell volume: 5392.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1461
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No