Information card for entry 4082820

Structure parameters

• Formula: C54 H32 B F20 Fe2 O3 S
• Calculated formula: C54 H32 B F20 Fe2 O3 S
• SMILES: c1(c2c(c([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)s1)OCCO2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(C)OCC
• 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: 10.539 ± 0.0005 Å
• b: 12.7194 ± 0.0006 Å
• c: 19.9395 ± 0.0007 Å
• α: 93.121 ± 0.003°
• β: 104.227 ± 0.003°
• γ: 108.078 ± 0.004°
• Cell volume: 2438.1 ± 0.2 ų
• Cell temperature: 109.9 ± 0.14 K
• Ambient diffraction temperature: 109.9 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No