Information card for entry 4342388

Structure parameters

• Formula: C19 H33 Cl F6 Fe N5 P
• Calculated formula: C19 H33 Cl F6 Fe N5 P
• SMILES: [Fe]1234(Cl)[n]5ccccc5C[N]51CCC[N]12CC[N]3(C)CCC[N]4(CC1)CC5.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Structural Studies, and Oxidation Catalysis of the Late-First-Row-Transition-Metal Complexes of a 2-Pyridylmethyl Pendant-Armed Ethylene Cross-Bridged Cyclam.
• Authors of publication: Jones, Donald G.; Wilson, Kevin R.; Cannon-Smith, Desiray J; Shircliff, Anthony D.; Zhang, Zhan; Chen, Zhuqi; Prior, Timothy J.; Yin, Guochuan; Hubin, Timothy J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2221
• a: 18.5989 ± 0.0009 Å
• b: 8.6434 ± 0.0006 Å
• c: 14.8745 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No