Information card for entry 4310457

Structure parameters

• Chemical name: closed ring isomer of 1-(2-methyl-5-phenyl-3-thienyl)-2-(2-methyl-5-pyridyl-3-thienyl) -3,3,4,4,5,5-hexafluorocyclopentene bis(hexafluoroacetylacetonato)copper(II) complex
• Formula: C62 H36 Cu F24 N2 O4 S4
• Calculated formula: C62 H36 Cu F24 N2 O4 S4
• SMILES: [C@]12(C(=C3C(C(C(C3=C3[C@]2(C)SC(=C3)c2cc[n](cc2)[Cu]23([n]4ccc(C5=CC6=C7C(=C8[C@@](SC(=C8)c8ccccc8)([C@@]6(S5)C)C)C(C(C7(F)F)(F)F)(F)F)cc4)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F)C=C(S1)c1ccccc1)C
• Title of publication: Photochromism of Metal Complexes Composed of Diarylethene Ligands and Zn(II), Mn(II), and Cu(II) Hexafluoroacetylacetonates
• Authors of publication: Kenji Matsuda; Kohsuke Takayama; Masahiro Irie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 482 - 489
• a: 9.796 ± 0.003 Å
• b: 12.692 ± 0.003 Å
• c: 24.549 ± 0.006 Å
• α: 90°
• β: 90.605 ± 0.005°
• γ: 90°
• Cell volume: 3052 ± 1.4 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No