Information card for entry 4317437

Structure parameters

• Formula: C90 H110 Cl14 Gd15 N10 O101
• Calculated formula: C90 H110 Cl14 Gd15 N10 O101
• SMILES: C12=[O][Gd]3456([OH2])([O]7[Gd]89%10%11%12%13[O]2[Gd]2%14%15(N[C@H]1Cc1ccc(cc1)O)([OH2])([O]1[Gd]%16%17%18([OH2])([O]92)(N[C@H](C2=[O][Gd]9%19%20%21([OH2])(N[C@H](C%22=[O][Gd]%23%24%25%26([OH2])([O]%27[Gd]%28%29%30%31%32([O]%33[Gd]%34%35(N[C@H](C(=[O][Gd]%36%37%38(N[C@H](C(=[O]%15)[O]%36[Gd]1([O]%10%14)([O]%162)([O]%19%37)([O]%12%18)([O]%29%38)[O]%21%32)Cc1ccc(cc1)O)([OH2])([OH2])([OH2])[O]%20%31)[O]%28%34)Cc1ccc(O)cc1)([OH2])([O]=C1[C@H](Cc2ccc(cc2)O)N[Gd]2%10%12%14([OH]%15[Gd]%16%18%19%207([O]%11[Gd]7([O]8C(=[O]%17)[C@H](Cc8ccc(O)cc8)N7)([OH2])([O]=C7[C@H](Cc8ccc(cc8)O)N[Gd]8%11%15([O]2[Gd]%27%33([O]%24=C([C@H](Cc2ccc(cc2)O)N%23)O8)([O]1%10)([O]%25%35)([O]%19%11)[O]%14%20)([O]%167)([OH2])[OH2])([O]5%18)([OH2])([O]6%13)[OH2])[O]4=C([C@H](Cc1ccc(cc1)O)N3)O%12)([OH2])[OH2])([OH2])([O]%26%30)[OH2])[O]9%22)[OH2])Cc1ccc(cc1)O)[OH2])Cc1ccc(cc1)O)([OH2])[OH2])[OH2])[OH2].[Cl-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.Cl(=O)(=O)(=O)[O-].[Cl-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: Halide-Templated Assembly of Polynuclear Lanthanide-Hydroxo Complexes
• Authors of publication: Ruiyao Wang; Hugh D. Selby; Hui Liu; Michael D. Carducci; Tianzhu Jin; Zhiping Zheng; Jeffery W. Anthis; Richard J. Staples
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 278 - 286
• a: 31.9405 ± 0.0005 Å
• b: 21.0458 ± 0.0007 Å
• c: 21.9661 ± 0.0003 Å
• α: 90°
• β: 131.175 ± 0.001°
• γ: 90°
• Cell volume: 11114.3 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1623
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No