Information card for entry 4317013

Structure parameters

• Common name: mu-oxo-bis(chloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III)) hexafluorophosphate
• Chemical name: mu-oxo-bis(chloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III)) hexafluorophosphate
• Formula: C22 H40 Cl3 F6 Fe2 N8 O P S2
• Calculated formula: C22 H40 Cl3 F6 Fe2 N8 O P S2
• SMILES: [Fe]123([S]4CC[NH]2CC[N]1(CC4)Cc1[n]3ccn1C)(Cl)O[Fe]123([S]4CC[NH]2CC[N]1(CC4)Cc1[n]3ccn1C)Cl.[Cl-].[P](F)(F)(F)(F)(F)[F-]
• 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: 8.7061 ± 0.0004 Å
• b: 16.0693 ± 0.0008 Å
• c: 23.5679 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3297.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No