Information card for entry 4082821

Structure parameters

• Formula: C42 H26 F12 Fe2 O2 S
• Calculated formula: C42 H26 F12 Fe2 O2 S
• SMILES: c1(c2c(c([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)s1)OCCO2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Substituent Influence on Charge Transfer Interactions in α,α′-Diferrocenylthiophenes
• Authors of publication: Speck, J. Matthäus; Korb, Marcus; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4813
• a: 11.6039 ± 0.0003 Å
• b: 19.6397 ± 0.0006 Å
• c: 16.2593 ± 0.0005 Å
• α: 90°
• β: 107.351 ± 0.003°
• γ: 90°
• Cell volume: 3536.83 ± 0.19 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No