Information card for entry 4082816

Structure parameters

• Formula: C40 H24 F12 Fe2 S
• Calculated formula: C40 H24 F12 Fe2 S
• SMILES: c1(ccc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1)[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: 11.3424 ± 0.0003 Å
• b: 14.3516 ± 0.0004 Å
• c: 20.473 ± 0.0004 Å
• α: 90°
• β: 96.798 ± 0.002°
• γ: 90°
• Cell volume: 3309.2 ± 0.14 ų
• Cell temperature: 103.3 ± 0.2 K
• Ambient diffraction temperature: 103.3 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No