Information card for entry 4349952

Structure parameters

• Chemical name: Cluster-2
• Formula: C86 H100 Gd9 N3 O56
• Calculated formula: C86 H100 Gd9 N3 O56
• SMILES: [Gd]1234567[O]8[Gd]9%10%11%12%13([O]=C([O]9[Gd]9%14%15%16%17([O]=C(O9)C)([O]=C([O]%14[Gd]9%14%18%19([O]%20[Gd]%21%22%23([O]%24C(=[O][Gd]%25%26%27%28%24([O]=Cc%24cccc%29[O]([Gd]%30%31%32%33([N](=Cc%34cccc%35[O]([Gd]%36%378([O]%30c%34%35)([O]=C([O]%10%15)C)([O]%11C(=[O]%36)C)([O]4%31)[O]=C([O]%32%37)C)C)c4ccc(Oc8cccc(Oc%10ccc(cc%10)C=C/N=C/c%10cccc%11[O]([Gd]%20(Oc%10%11)(O)([O]3%22)([O]69)([O]=C(O%23)C)OC(=[O]%18)C)C)c8)cc4)([O]%25c%24%29)([O]5%26)[O]=Cc3cccc([O]%28C)c3[O]%27%33)C)([O]=C(O%21)C)OC(=[O]2)C)C)([O]=CN(C)C)([O]=C(O%14)C)[O]7%19)([O]=C(O%16)C)[O]%13%17)C)O)C)(OC(=O)C)[O]=C([O]1%12)C.OC.O.O
• Title of publication: NIR luminescence for the detection of metal ions and nitro explosives based on a grape-like nine-nuclear Nd(iii) nanocluster
• Authors of publication: Chen, Hongfen; Yang, Xiaoping; Jiang, Dongmei; Schipper, Desmond; Jones, Richard A.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 550
• a: 17.257 ± 0.007 Å
• b: 19.135 ± 0.007 Å
• c: 19.467 ± 0.007 Å
• α: 78.782 ± 0.009°
• β: 83.275 ± 0.008°
• γ: 75.79 ± 0.008°
• Cell volume: 6096 ± 4 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No