Information card for entry 4346025

Structure parameters

• Formula: C12 H14 B F4 Fe2 N3 O5 S2
• Calculated formula: C12 H14 B F4 Fe2 N3 O5 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(=C1N(C=CN1C)C)N=O.[B](F)(F)(F)[F-]
• 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: 6.693 ± 0.008 Å
• b: 16.711 ± 0.019 Å
• c: 18.04 ± 0.02 Å
• α: 90°
• β: 96.305 ± 0.015°
• γ: 90°
• Cell volume: 2006 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No