Information card for entry 7045115

Structure parameters

• Formula: C12 H15 Fe I S
• Calculated formula: C12 H15 Fe I S
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[S+](C)C.[I-]
• 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: 15.436 ± 0.0006 Å
• b: 9.5323 ± 0.0004 Å
• c: 8.8874 ± 0.0003 Å
• α: 90°
• β: 93.079 ± 0.001°
• γ: 90°
• Cell volume: 1305.81 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No