Information card for entry 7054300

Structure parameters

• Formula: C84 H58 Dy4 N20 O20
• Calculated formula: C84 H58 Dy4 N20 O20
• SMILES: [Dy]1234567[O]8[Dy]9%10%11%12%13(Oc%14c(OC)cccc%14C=[N]%12C(C#N)=C(N%13C(N7C(=C([N]6=Cc6cccc7[O]([Dy]%12%13%14%15%16([O]2[Dy]2%17%18([O]19)([O]%10c1c(C=[N]%18C(=C([N]%17=Cc9cccc(OC)c9O2)C#N)C#N)cccc1[O]%11C)([O]%13c1c(OC)cccc1C=[N]%16C(C#N)=C([N]%15=Cc1cccc([O]5C)c1[O]4%12)C#N)[OH2])([O]3c67)Oc1c([O]%14C)cccc1/C=N/C(=C(\N)C#N)C#N)C)C#N)C#N)c1cccc(OC)c81)C#N)[OH2]
• 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: 14.645 ± 0.003 Å
• b: 21.095 ± 0.004 Å
• c: 35.775 ± 0.008 Å
• α: 90°
• β: 112.012 ± 0.015°
• γ: 90°
• Cell volume: 10247 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No