Information card for entry 4082818

Structure parameters

• Formula: C26 H18 Fe2 N2 S
• Calculated formula: C26 H18 Fe2 N2 S
• SMILES: c1(ccc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3(C#N)[cH]2[cH]7[cH]8[cH]93)s1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(C#N)[cH]1[cH]6[cH]7[cH]82
• 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: 11.9241 ± 0.0002 Å
• b: 9.744 ± 0.0002 Å
• c: 17.7181 ± 0.0004 Å
• α: 90°
• β: 103.282 ± 0.002°
• γ: 90°
• Cell volume: 2003.57 ± 0.07 ų
• Cell temperature: 109.9 ± 0.14 K
• Ambient diffraction temperature: 109.9 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No