Information card for entry 7014746

Structure parameters

• Formula: C72 H56 Cu2 F12 N6 O22 S4 Tb2
• Calculated formula: C72 H56 Cu2 F12 N6 O22 S4 Tb2
• SMILES: c12c3cccc2C=[N]2CCC[N]4=Cc5c6[O]7[Tb]89%10%11([O]1[Cu]247OC(=[O]8)c1sc(c(c1)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)C1=[O][Tb]2478%12([O]%13c%14c(cccc%14C=[N]%14CCC[N]%15=Cc%16c([O]4[Cu]%13%14%15OC(=[O]2)c2sc(c(c2)C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)C(=[O]9)O%10)C)C)c([O]8C)ccc%16)[O]7C)(O1)ON(=[O]%12)=O)C)C)([O]3C)(ON(=O)=[O]%11)[O](c6ccc5)C
• Title of publication: Copper(ii)-terbium(iii) Single-Molecule Magnets linked by photochromic ligands.
• Authors of publication: Shiga, Takuya; Miyasaka, Hitoshi; Yamashita, Masahiro; Morimoto, Masakazu; Irie, Masahiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2275 - 2282
• a: 9.9433 ± 0.0017 Å
• b: 14.206 ± 0.002 Å
• c: 15.379 ± 0.003 Å
• α: 90.458 ± 0.002°
• β: 98.89 ± 0.003°
• γ: 92.966 ± 0.003°
• Cell volume: 2143.1 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No