Information card for entry 4330489

Structure parameters

• Formula: C57 H68 Br Fe3 N6 O4
• Calculated formula: C57 H68 Br Fe3 N6 O4
• SMILES: Br[Fe]123([Fe]4567[Fe]89%101[N]4(CC(C[N]26c1c(N5c2ccccc2)cccc1)(C[N]3%10c1c(N9c2ccccc2)cccc1)C)c1ccccc1[N]78c1ccccc1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Site-Isolated Redox Reactivity in a Trinuclear Iron Complex
• Authors of publication: Emily V. Eames; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10274 - 10278
• a: 11.6808 ± 0.0008 Å
• b: 35.637 ± 0.002 Å
• c: 12.7385 ± 0.0009 Å
• α: 90°
• β: 103.826 ± 0.001°
• γ: 90°
• Cell volume: 5149 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.12
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No