Information card for entry 2213432

Structure parameters

• Chemical name: 1-[(<i>Z</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(<i>E</i>)-5- ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
• Formula: C39 H36 Fe2 S2
• Calculated formula: C39 H36 Fe2 S2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)/C=C\c1sc(c(c1)C1=C(CCC1)c1c(sc(c1)/C=C/[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)C)C
• Title of publication: 1-[(<i>Z</i>)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(<i>E</i>)-5-ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
• Authors of publication: Guan, Jin-Tao; Yu, Guang-Ao; Yin, Jun; Lin, Yan; Liu, Sheng-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1499 - m1500
• a: 16.2228 ± 0.0011 Å
• b: 20.1251 ± 0.0014 Å
• c: 10.2569 ± 0.0007 Å
• α: 90°
• β: 105.342 ± 0.001°
• γ: 90°
• Cell volume: 3229.4 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes