Information card for entry 4120602

Structure parameters

• Common name: (PPL)CoFeCl
• Formula: C21 H24 Cl Co Fe N7
• Calculated formula: C21 H24 Cl Co Fe N7
• SMILES: [Co]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: 9.245 ± 0.0006 Å
• b: 12.5597 ± 0.0008 Å
• c: 18.4751 ± 0.0012 Å
• α: 90°
• β: 98.724 ± 0.001°
• γ: 90°
• Cell volume: 2120.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0252
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No