Information card for entry 4317011

Structure parameters

• Common name: dichloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III) tetrachloroferrate(III)
• Chemical name: dichloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III) tetrachloroferrate(III)
• Formula: C11 H20 Cl6 Fe2 N4 S
• Calculated formula: C11 H20 Cl6 Fe2 N4 S
• SMILES: [Fe]123([S]4CC[NH]2CC[N]1(CC4)Cc1[n]3ccn1C)(Cl)Cl.[Fe](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Synthesis, Structure, and Solution Properties of [(mim-TASN)FeCl2]+ and Its μ-Oxo Derivative
• Authors of publication: Jinlan Cui; Mark S. Mashuta; Robert M. Buchanan; Craig A. Grapperhaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10427 - 10435
• a: 13.0605 ± 0.0006 Å
• b: 10.4331 ± 0.0005 Å
• c: 16.1935 ± 0.0007 Å
• α: 90°
• β: 110.242 ± 0.001°
• γ: 90°
• Cell volume: 2070.27 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No