Information card for entry 4120604

Structure parameters

• Common name: (PPL)FeFeCl
• Formula: C21 H24 Cl Fe2 N7
• Calculated formula: C21 H24 Cl Fe2 N7
• SMILES: [Fe]1234[Fe]56(Cl)[n]7c(N2CC[N]1(CCN3c1cccc[n]51)CCN4c1cccc[n]61)cccc7
• Title of publication: Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt.
• Authors of publication: Tereniak, Stephen J.; Carlson, Rebecca K.; Clouston, Laura J.; Young, Jr, Victor G; Bill, Eckhard; Maurice, Rémi; Chen, Yu-Sheng; Kim, Hyun Jung; Gagliardi, Laura; Lu, Connie C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 1842 - 1855
• a: 9.206 ± 0.003 Å
• b: 12.673 ± 0.003 Å
• c: 18.423 ± 0.005 Å
• α: 90°
• β: 100.544 ± 0.003°
• γ: 90°
• Cell volume: 2113.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No