Information card for entry 4346130

Structure parameters

• Formula: C78 H88 Cl4 Dy8 N28 O18
• Calculated formula: C78 H76 Cl4 Dy8 N28 O18
• SMILES: c1c2c3cc4C5=N[N]6=Cc7[n](cccc7)[Dy]789%106([O]5[Dy]56%11%12%13%14[n]4n3[Dy]34%15([n]2ccc1)(Cl)([N](N=C(c1cc(c2cccc[n]72)n8[n]51)[O]63)=Cc1[n]4cccc1)[O]%14[Dy]12345([O]%11CC[NH]1CC[O]%152)[NH]1CC[O]4[Dy]24678%11[n]%14c%15cc%16c%17cccc[n]%17[Dy]%17%18%19(n%14%16)(Cl)([N](N=C(c%14cc%16c%20cccc[n]%20[Dy]%20%21([N](N=C%15[O]2%21)=Cc2[n]%20cccc2)(Cl)(n%16[n]6%14)([O]58)[O]3CC1)[O]4%18)=Cc1[n]%17cccc1)[O]1CC[NH]2CC[O]7[Dy]3412([NH](CC[O]%124)CC[O]%103)([O]9%13)[O]%11%19)Cl.CO.CO
• 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: 24.237 ± 0.007 Å
• b: 19.982 ± 0.006 Å
• c: 24.195 ± 0.007 Å
• α: 90°
• β: 101.124 ± 0.007°
• γ: 90°
• Cell volume: 11498 ± 6 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: 0.0757
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No