Information card for entry 7045546

Structure parameters

• Formula: C36 H37 Cl2 Dy F9 N5 O14 S3
• Calculated formula: C36 H37 Cl2 Dy F9 N5 O14 S3
• SMILES: [Dy]123([OH2])([OH2])([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1c(O3)c(cc(c1)N(=O)=O)/C=C/C1C(C)(C)c2ccccc2[N+]=1C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• Title of publication: Trans to cis photo-isomerization in merocyanine dysprosium and yttrium complexes
• Authors of publication: Selvanathan, Pramila; Dorcet, Vincent; Roisnel, Thierry; Bernot, Kevin; Huang, Gang; Le Guennic, Boris; Norel, Lucie; Rigaut, Stephane
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 47.4786 ± 0.0014 Å
• b: 47.4786 Å
• c: 11.5392 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22526.9 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No