Information card for entry 7054299

Structure parameters

• Formula: C86 H64 Gd4 N20 O20
• Calculated formula: C86 H64 Gd4 N20 O20
• SMILES: c12c(cccc1OC)C=[N]1[Gd]3456([O]7[Gd]89%10%11%12%13[O]%14[Gd]%15%16%17([O](C)c%18c([O]6%17)c(C=[N]4C(=C1C#N)C#N)ccc%18)([O]3%11)([N](=Cc1c(O%16)c(OC)ccc1)C(=C(N%15C(N%13C(=C([N]%12=Cc1c3[O]8[Gd]468%117([O]9c7c([O]%10C)cccc7C=[N]%11C(=C([N]4=Cc4c([O]56)c(OC)ccc4)C#N)C#N)([O](c4c(O8)c(ccc4)/C=N/C(=C(C#N)\N)C#N)C)[O](C)c3ccc1)C#N)C#N)c1c%14c(ccc1)OC)C#N)C#N)OC)(OC)O2
• Title of publication: Magnetic refrigeration and slow magnetic relaxation in tetranuclear lanthanide cages (Ln = Gd, Dy) with in situ ligand transformation
• Authors of publication: Sheikh, Javeed Ahmad; Adhikary, Amit; Konar, Sanjit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 3006
• a: 14.799 ± 0.002 Å
• b: 21.032 ± 0.003 Å
• c: 32.997 ± 0.005 Å
• α: 90°
• β: 92.249 ± 0.01°
• γ: 90°
• Cell volume: 10262 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No