Information card for entry 1501779

Structure parameters

• Formula: C82 H92 B2 Fe2 S4
• Calculated formula: C82 H92 B2 Fe2 S4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)B(c1c(sc(c1)c1sc(c2sc(C)cc2)c(c1)B([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1sc(cc1)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis and Electronic Structure of Ferrocenylborane-Modified Quaterthiophenes and Polythiophenes
• Authors of publication: Li, Haiyan; Sundararaman, Anand; Pakkirisamy, Thilagar; Venkatasubbaiah, Krishnan; Schödel, Frauke; Jäkle, Frieder
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 95
• a: 9.777 ± 0.0003 Å
• b: 11.5826 ± 0.0004 Å
• c: 16.0262 ± 0.0005 Å
• α: 81.645 ± 0.002°
• β: 75.313 ± 0.001°
• γ: 83.325 ± 0.002°
• Cell volume: 1730.94 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No