Information card for entry 4328182

Structure parameters

• Formula: C72 H92 Ag4 N8 Na9 Nd O50 S16
• Calculated formula: C72 H92 Ag4 N8 Na9 Nd O50 S16
• SMILES: c12c3cc(S(=O)(=O)[O-])cc2[S]2[Ag]4[O]51[Ag]1[S]3c3c6O[Nd]5789%10%11[O]%12%13c%14c%15cc(cc%14[S]%14c%16c(O9)c([S]4c5c(O7)c([S]1c1c(O%11)c([S]%15[Ag]%13[S](c6cc(c3)S(=O)(=O)[O-])c3c(O8)c([S]([Ag]%12%14)c4c(O%10)c2cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c1)cc(S(=O)(=O)[O-])c5)cc(c%16)S(=O)(=O)[O-])S(=O)(=O)[O-].N(C)(C)C=O.N(C)(C)C=O.[Na+].N(C)(C)C=O.CN(C)C=O.[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.N(C)(C)C=O.N(C)(C)C=O.[Na+].N(C)(C)C=O.N(C)(C)C=O.[Na+].[Na+].[Na+].O.O.O.O.O
• Title of publication: Highly Efficient Near-Infrared-Emitting Lanthanide(III) Complexes Formed by Heterogeneous Self-Assembly of AgI, LnIII, and Thiacalix[4]arene-p-tetrasulfonate in Aqueous Solution (LnIII= NdIII, YbIII)
• Authors of publication: Nobuhiko Iki; Shouichi Hiro-oka; Teppei Tanaka; Chizuko Kabuto; Hitoshi Hoshino
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1648 - 1656
• a: 11.8384 ± 0.0015 Å
• b: 13.7457 ± 0.0017 Å
• c: 17.587 ± 0.002 Å
• α: 72.552 ± 0.001°
• β: 85.363 ± 0.001°
• γ: 87.721 ± 0.001°
• Cell volume: 2720.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No