Information card for entry 4315575

Structure parameters

• Formula: C112 H104 In10 N20 Ni3 O7 S20
• Calculated formula: C112 H72 In10 N20 Ni3 O7 S20
• SMILES: [In]12(S[In]34S[In]5(S[In]67[S]3[In]3(S[In](S[In]89S[In]%10(=S)S[In](S2)([S]4[In](S%10)(S5)[S]69)[S]38)(=S)S7)S1)=S)=S.[Ni]123([n]4cccc5ccc6c([n]1ccc6)c45)([n]1c4c(ccc1)ccc1ccc[n]2c41)[n]1c2c(ccc1)ccc1c2[n]3ccc1.[Ni]123([n]4cccc5ccc6c([n]1ccc6)c45)([n]1c4c5[n]2cccc5ccc4ccc1)[n]1cccc2ccc4c([n]3ccc4)c12.[Ni]123([n]4c5c6[n]1cccc6ccc5ccc4)([n]1c4c(ccc5ccc[n]2c45)ccc1)[n]1c2c(ccc1)ccc1ccc[n]3c21.O.O.O.O.O.O.O.CNC.CNC
• Title of publication: Indium-Sulfur Supertetrahedral Clusters Integrated with a Metal Complex of 1,10-Phenanthroline
• Authors of publication: Zhi-Xin Lei; Qin-Yu Zhu; Xu Zhang; Wen Luo; Wen-Qin Mu; Jie Dai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4385 - 4387
• a: 24.2549 ± 0.0019 Å
• b: 20.8237 ± 0.0014 Å
• c: 27.881 ± 0.002 Å
• α: 90°
• β: 103.137 ± 0.003°
• γ: 90°
• Cell volume: 13713.5 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No