Information card for entry 2015661

Structure parameters

• Chemical name: Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate
• Formula: C12 H26 Cl2 F6 Fe N4 P
• Calculated formula: C12 H26 Cl2 F6 Fe N4 P
• SMILES: C1C[N]2(CC[N]34CC[N]5(CC[N]1(CC3)[Fe]245(Cl)Cl)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate
• Authors of publication: McClain II, James M.; Maples, Danny L.; Maples, Randall D.; Matz, Dallas L.; Harris, Sebastian M.; Nelson, Andrew D. L.; Silversides, Jon D.; Archibald, Stephen J.; Hubin, Timothy J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m553 - m555
• a: 8.3437 ± 0.0012 Å
• b: 19.848 ± 0.002 Å
• c: 14.028 ± 0.002 Å
• α: 90°
• β: 120.685 ± 0.01°
• γ: 90°
• Cell volume: 1997.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes