Information card for entry 1501778

Structure parameters

• Formula: C56 H52 B2 Fe2 S4
• Calculated formula: C56 H52 B2 Fe2 S4
• SMILES: [Fe]12345678([cH]9[cH]8[cH]7[c]6([cH]19)B(c1cc(sc1c1sc(cc1)C)c1sc(c(c1)B(c1c(cc(cc1C)C)C)[c]16[Fe]789%10%11%12%13([cH]1[cH]7[cH]8[cH]69)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)c1sc(cc1)C)c1c(cc(cc1C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 7.7902 ± 0.0002 Å
• b: 10.2879 ± 0.0003 Å
• c: 15.8076 ± 0.0004 Å
• α: 102.028 ± 0.001°
• β: 93.015 ± 0.001°
• γ: 106.952 ± 0.001°
• Cell volume: 1176.51 ± 0.06 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: 0.0265
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No