Information card for entry 2210211

Structure parameters

• Chemical name: 1,2-bis[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexacyclopentene
• Formula: C31 H18 F6 S2
• Calculated formula: C31 H18 F6 S2
• SMILES: s1c(cc(C2=C(C(F)(F)C(F)(F)C2(F)F)c2cc(sc2C)c2ccc(cc2)C#C)c1C)c1ccc(cc1)C#C
• Title of publication: A perfluorocyclopentene dithienylethene based molecular switch: 1,2-bis[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
• Authors of publication: Vijay Mahadevan Iyer; Helen Stoeckli-Evans; Peter Belser
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3942 - o3943
• a: 26.7998 ± 0.0017 Å
• b: 9.073 ± 0.0005 Å
• c: 10.7628 ± 0.0006 Å
• α: 90°
• β: 100.337 ± 0.005°
• γ: 90°
• Cell volume: 2574.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes