Information card for entry 7101770

Structure parameters

• Formula: C92 H88 Cl2 F6 Fe2 P4 S2
• Calculated formula: C92 H88 Cl2 F6 Fe2 P4 S2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1sc(c(C6=C(C(F)(F)C(F)(F)C6(F)F)c6c(sc(c6)C#C[Fe]6789%10([P](CC[P]6(c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)C)c1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.ClCCl
• Title of publication: A photoswitchable molecular wire with the dithienylethene (DTE) linker, (dppe)(eta(5)-C(5)Me(5))Fe-C[triple bond, length as m-dash]C-DTE-C[triple bond, length as m-dash]C-Fe(eta(5)-C(5)Me(5))(dppe).
• Authors of publication: Tanaka, Yuya; Inagaki, Akiko; Akita, Munetaka
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1169 - 1171
• a: 42.28 ± 0.02 Å
• b: 16.46 ± 0.008 Å
• c: 12.019 ± 0.005 Å
• α: 90°
• β: 90.39 ± 0.02°
• γ: 90°
• Cell volume: 8364 ± 6 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No