Information card for entry 4346133

Structure parameters

• Formula: C76 H80 Cl4 N28 O16 Tb8
• Calculated formula: C76 H76 Cl4 N28 O16 Tb8
• SMILES: c1c2c3cc4C5=N[N]6=Cc7[n](cccc7)[Tb]789%106([O]5[Tb]56%11%12%13%14[n]4n3[Tb]34%15([n]2ccc1)(Cl)([N](N=C(c1cc(n8[n]51)c1[n]7cccc1)[O]63)=Cc1[n]4cccc1)[O]%11[Tb]12345([NH]6CC[O]1[Tb]178%11%16([N](N=C%17c%18cc%19c%20cccc[n]%20[Tb]%20%21%22%23%24([O]%25[Tb]%26%27%28%29([NH](CC[O]9%26)CC[O]%12%27)([O]%10%13)[NH](CC[O]%29[Tb]9([n]%18n%19%20)([O]7%17)([n]7c(cc(c%10cccc[n]8%10)n%117)C(=N[N]%21=Cc7[n]%22cccc7)[O]%239)([O]%24%28)([O]2CC6)[O]3%16)CC%25)Cl)=Cc2[n]1cccc2)Cl)[NH](CC[O]%144)CC[O]%155)Cl
• Title of publication: Construction of Polynuclear Lanthanide (Ln = Dy(III), Tb(III), and Nd(III)) Cage Complexes Using Pyridine-Pyrazole-Based Ligands: Versatile Molecular Topologies and SMM Behavior.
• Authors of publication: Bala, Sukhen; Sen Bishwas, Mousumi; Pramanik, Bhaskar; Khanra, Sumit; Fromm, Katharina M.; Poddar, Pankaj; Mondal, Raju
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8197 - 8206
• a: 24.2752 ± 0.0012 Å
• b: 20.1097 ± 0.001 Å
• c: 24.1223 ± 0.0012 Å
• α: 90°
• β: 101.093 ± 0.002°
• γ: 90°
• Cell volume: 11555.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No