Information card for entry 4132902

Structure parameters

• Formula: C9 H3 Fe12 In48 N0 O15 S93
• Calculated formula: C9 H3 Fe12 In48 O15 S93
• SMILES: c1(cc(cc(c1)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7([S][In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7(S[In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7(S[In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13
• Title of publication: The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique Assembly.
• Authors of publication: Yang, Huajun; Zhang, Jiaxu; Luo, Min; Wang, Wei; Lin, Haiping; Li, Youyong; Li, Dongsheng; Feng, Pingyun; Wu, Tao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11189 - 11192
• a: 37.421 ± 0.003 Å
• b: 37.421 ± 0.003 Å
• c: 20.6962 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25099 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No