Information card for entry 4317012

Structure parameters

• Common name: dichloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III) hexafluorophosphate
• Chemical name: dichloro(4-((1-methyl-1H-imidazol-2-yl)methyl)- 1-thia-4,7-diazacyclononane)iron(III) hexafluorophosphate
• Formula: C11 H20 Cl2 F6 Fe N4 P S
• Calculated formula: C11 H20 Cl2 F6 Fe N4 P S
• 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: 7.6275 ± 0.0008 Å
• b: 14.4722 ± 0.0015 Å
• c: 16.9469 ± 0.0017 Å
• α: 90°
• β: 93.766 ± 0.002°
• γ: 90°
• Cell volume: 1866.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No