Information card for entry 7003269

Structure parameters

• Common name: tetra (4-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl- thiophen-3-yl)-cyclopent-1-enyl)-5-methyl-thiophen-2-yl)-pyridine) bis(thiocyanto) iron (ii) complex
• Chemical name: tetra [4-{4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl-thiophen-3-yl)- cyclopent-1-enyl]-5-methyl-thiophen-2-yl}-pyridine] bis(thiocyanto) iron (II) complex
• Formula: C110 H80 Cl4 F24 Fe N6 O2 S10
• Calculated formula: C110 H80 Cl4 F24 Fe N6 O2 S10
• SMILES: C(Cl)Cl.[Fe](N=C=S)(N=C=S)([n]1ccc(c2sc(C)c(c2)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)([n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)([n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)[n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1.CO.C(Cl)Cl.CO
• Title of publication: Combining organic photochromism with inorganic paramagnetism—optical tuning of the iron(ii) electronic structure
• Authors of publication: Sénéchal-David, K.; Zaman, N.; Walko, M.; Halza, E.; Rivière, E.; Guillot, R.; Feringa, B. L.; Boillot, M.-L.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1932 - 1936
• a: 34.6061 ± 0.0008 Å
• b: 34.6061 ± 0.0008 Å
• c: 9.4842 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11358.1 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No