Information card for entry 7119806

Structure parameters

• Formula: C45 H28 Cl2 Dy F9 N2 O6 S10
• Calculated formula: C45 H28 Cl2 Dy F9 N2 O6 S10
• SMILES: CSC1=C(SC)SC(S1)=C1SC=C(c2c[n]3c(cc2)c2sc4c(cccc4)[n]2[Dy]2453([O]=C(C=C(C(F)(F)F)O2)c2cccs2)(OC(=CC(C(F)(F)F)=[O]4)c2cccs2)OC(=CC(C(F)(F)F)=[O]5)c2cccs2)S1.C(Cl)Cl
• Title of publication: Isotopically enriched polymorphs of dysprosium single molecule magnets.
• Authors of publication: Kishi, Y.; Pointillart, F.; Lefeuvre, B.; Riobé, F; Le Guennic, B.; Golhen, S.; Cador, O.; Maury, O.; Fujiwara, H.; Ouahab, L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 25
• Pages of publication: 3575 - 3578
• a: 11.8296 ± 0.0017 Å
• b: 14.604 ± 0.003 Å
• c: 17.549 ± 0.003 Å
• α: 97.487 ± 0.008°
• β: 102.277 ± 0.007°
• γ: 113.599 ± 0.007°
• Cell volume: 2634.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No