Information card for entry 1515031

Structure parameters

• Formula: C88 H178 Cu5 Ga30 N23 S54
• Calculated formula: C52 Cu4.96 Ga30.04 N12 S54
• SMILES: [Ga]12(S[Ga]34S[Ga]56S[Ga]78S[Ga]9(S[Ga]%10%11[S]7[Ga]7%12[S]5[Ga]5%13[S]3[Ga]3(S1)S[Ga]1%14[S]5[Cu]5%15[S]7[Ga]7(S%10)S[Ga]%10%16[S]5[Ga]5(S1)S[Ga](S%10)(S[Ga]1%10[S]5[Ga]5%17[S]%14[Cu]%14%18[S]3[Ga]3(S2)[S]4[Ga]24[S]6[Ga]6%19[S]8[Ga]8(S9)[S]%11[Ga]9%11[S]%126[Cu]6([S]%13%142)[S]%155[Ga]([S]79)([S]%161)[S]1[Cu]25[S]76[Ga]69[S]4[Ga]4(S3)[S]%18[Cu]37[S]%17[Ga]1(S%10)S[Ga]17[S]3[Ga]3(S4)[S]9[Ga](S[Ga]([S]%196)(S8)[S]%112)([S]51)S[Ga](S3)(S7)=S)=S)[n]1ccn(c1C)CCCC)[n]1ccn(c1C)CCCC.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C
• Title of publication: Largest discrete supertetrahedral clusters synthesized in ionic liquids
• Authors of publication: Xiong, Wei-Wei; Li, Jian-Rong; Hu, Bing; Tan, Bin; Li, Ren-Fu; Huang, Xiao-Ying
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1200
• a: 22.414 ± 0.009 Å
• b: 23.022 ± 0.009 Å
• c: 23.782 ± 0.009 Å
• α: 95.8178 ± 0.0002°
• β: 116.725 ± 0.003°
• γ: 114.544 ± 0.004°
• Cell volume: 9322 ± 6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No