Information card for entry 4129956

Structure parameters

• Formula: C60 H102 Fe3 K N8 O6 Si3
• Calculated formula: C60 H102 Fe3 K N8 O6 Si3
• SMILES: C12CC3CC(C1)[N]14c5ccccc5N([Si](C)(C)C(C)(C)C)[Fe]564[N]42c2ccccc2N([Si](C)(C)C(C)(C)C)[Fe]254[N]43c3ccccc3N([Si](C)(C)C(C)(C)C)[Fe]1624.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
• Title of publication: Maximizing Electron Exchange in a [Fe3] Cluster.
• Authors of publication: Hernández Sánchez, Raúl; Bartholomew, Amymarie K.; Powers, Tamara M.; Ménard, Gabriel; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2235 - 2243
• a: 13.449 ± 0.003 Å
• b: 19.29 ± 0.005 Å
• c: 25.532 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6624 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No