Information card for entry 4075728

Structure parameters

• Formula: C160 H302 Cu20 Fe4 P10 Se14
• Calculated formula: C160 H302 Cu20 Fe4 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%111[Cu]1%12%13%14[Cu]%15%16%17%18%19[Cu]%20%21%22%23([P](CCCC)(CCCC)CCCC)[Cu]%24%25%26%274[Cu]([P](CCCC)(CCCC)CCCC)([Se]35%24)[Se]3%22%26[Cu]45%22%24[Cu]%26%28%29%30%31[Cu]%32%33%34%35[Se]%18%21([Cu]%15([P](CCCC)(CCCC)CCCC)[Se]1%16[c]1%15[cH]%16[cH]%18[cH]%21[cH]1[Fe]1%36%37%38%15%16%18%21[c]%15([cH]1[cH]%36[cH]%37[cH]%38%15)[Se]8%12[Cu]2%10([P](CCCC)(CCCC)CCCC)[P](CCCC)(CCCC)CCCC)[Cu]%19%23%2735%26%32[Se]12%30[Cu]358%104[Cu]4%12%156%11%13([Se]9%17%20%25)[Cu]69%11%331[Cu]1([P](CCCC)(CCCC)CCCC)[Se]%349[c]9%13[cH]%16[cH]%17[cH]%18[cH]9[Fe]9%19%20%21%13%16%17%18[c]%13([cH]9[cH]%19[cH]%20[cH]%21%13)[Se]%28%35[Cu]%31([P](CCCC)(CCCC)CCCC)([P](CCCC)(CCCC)CCCC)[Se]%24%29[c]9%13[cH]%16[cH]%17[cH]%18[cH]9[Fe]9%19%20%21%13%16%17%18[c]%13([cH]%21[cH]%20[cH]%19[cH]9%13)[Se]%228[Cu]5([P](CCCC)(CCCC)CCCC)[Se]7%10%12[Cu]2346([P](CCCC)(CCCC)CCCC)[Se]%14%15%111
• 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: 19.5503 ± 0.0012 Å
• b: 18.969 ± 0.0011 Å
• c: 26.5963 ± 0.0016 Å
• α: 90°
• β: 99.437 ± 0.0001°
• γ: 90°
• Cell volume: 9729.7 ± 1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No