Information card for entry 4127467

Structure parameters

• Formula: C90 H88 Fe4 N15 O5
• Calculated formula: C90 H88 Fe4 N15 O5
• SMILES: [Fe]12345[O]67[Fe]89%10%11[O]1C(c1ccccc1c1cc%12cc(c1)c1c(C%13([O]8[Fe]86([O]2C(c2ccccc%122)(c2[n]3cccc2)c2[n]8cccc2)([n]2c%13cccc2)n2[n]([Fe]7(O)([n]3n5ccc3NC(C)(C)C)[n]3n%11ccc3NC(C)(C)C)c(NC(C)(C)C)cc2)c2[n]%10cccc2)cccc1)(c1[n]4cccc1)c1[n]9cccc1.c1ccccc1.c1ccccc1
• Title of publication: A Terminal Fe^III-Oxo in a Tetranuclear Cluster: Effects of Distal Metal Centers on Structure and Reactivity.
• Authors of publication: Reed, Christopher J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9479 - 9484
• a: 14.1115 ± 0.0011 Å
• b: 15.0509 ± 0.0011 Å
• c: 21.1556 ± 0.0016 Å
• α: 70.794 ± 0.003°
• β: 86.911 ± 0.003°
• γ: 70.57 ± 0.003°
• Cell volume: 3993.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No