Information card for entry 1551004

Structure parameters

• Chemical name: [tBudmxFe2(OH)(thf)2][BPh4]
• Formula: C95 H121 B Fe2 N4 O7.5
• Calculated formula: C95 H121 B Fe2 N4 O7.5
• SMILES: [Fe]12([OH][Fe]3([O]4CCCC4)[n]4c(=C(c5c6Oc7c(cccc7C(C)(C)c6ccc5)C(=c5[n]2c(cc5)C(C)(C)C)c2n1c(cc2)C(C)(C)C)c1n3c(cc1)C(C)(C)C)ccc4C(C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.c1cccc(c1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.8507 ± 0.001 Å
• b: 21.166 ± 0.0011 Å
• c: 21.1905 ± 0.0011 Å
• α: 90°
• β: 95.055 ± 0.001°
• γ: 90°
• Cell volume: 8422 ± 0.8 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: 0.0891
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1511
• 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: Yes
• Has Fobs: No