Information card for entry 1551001

Structure parameters

• Chemical name: tBudmxFe2OCl2Cp2Co
• Formula: C63 H74 Cl2 Co Fe2 N4 O3
• Calculated formula: C63 H74 Cl2 Co Fe2 N4 O3
• SMILES: [Co]12345678([cH]9[cH]3[cH]7[cH]4[cH]59)[cH]3[cH]1[cH]8[cH]6[cH]23.[Fe]12(Cl)O[Fe]3(Cl)[n]4c(=C(c5n3c(C(C)(C)C)cc5)c3c5Oc6c(C(=c7[n]2c(cc7)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc6C(c5ccc3)(C)C)ccc4C(C)(C)C.O1CCCC1
• Title of publication: Diiron Oxo Reactivity in a Weak-Field Environment
• Authors of publication: Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.7553 ± 0.0007 Å
• b: 25.2117 ± 0.0013 Å
• c: 17.9429 ± 0.001 Å
• α: 90°
• β: 92.873 ± 0.001°
• γ: 90°
• Cell volume: 5762.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No