Information card for entry 4082822

Structure parameters

• Formula: C29 H22 Cl2 Fe2 N2 O2 S
• Calculated formula: C29 H22 Cl2 Fe2 N2 O2 S
• SMILES: C(#N)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)c1c2c(c([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[c]%104C#N)s1)OCCO2.C(Cl)Cl
• 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: 23.5771 ± 0.0012 Å
• b: 7.5787 ± 0.0005 Å
• c: 28.8018 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5146.4 ± 0.5 ų
• Cell temperature: 104.95 ± 0.1 K
• Ambient diffraction temperature: 104.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No