Information card for entry 7045114

Structure parameters

• Formula: C66 H68 B2 Fe O S2
• Calculated formula: C66 H68 B2 Fe O S2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[S+](C)C)[S+](C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1COCC1
• Title of publication: Ferrocenyl-sulfonium ionic liquids - synthesis, characterization and electrochemistry.
• Authors of publication: Venker, Alexander; Vollgraff, Tobias; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1933 - 1941
• a: 11.052 ± 0.0005 Å
• b: 14.8221 ± 0.0006 Å
• c: 18.5056 ± 0.0007 Å
• α: 104.789 ± 0.0013°
• β: 104.003 ± 0.0014°
• γ: 105.45 ± 0.0014°
• Cell volume: 2664.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No