Information card for entry 4346024

Structure parameters

• Formula: C28 H30 B F4 Fe2 N3 O5 S2
• Calculated formula: C28 H30 B F4 Fe2 N3 O5 S2
• Title of publication: Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties.
• Authors of publication: Bethel, Ryan D.; Crouthers, Danielle J.; Hsieh, Chung-Hung; Denny, Jason A.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3523 - 3535
• a: 9.0777 ± 0.0017 Å
• b: 26.614 ± 0.005 Å
• c: 13.759 ± 0.003 Å
• α: 90°
• β: 92.21 ± 0.009°
• γ: 90°
• Cell volume: 3321.6 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 8
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No