Information card for entry 4346028

Structure parameters

• Formula: C30 H39 B F4 Fe2 N3 O4 P S2
• Calculated formula: C30 H39 B F4 Fe2 N3 O4 P S2
• SMILES: [Fe]123([Fe]4([S]1CCC[S]24)(C3=O)(=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(cc(cc1C)C)C)N=O)([P](C)(C)C)(C#[O])C#[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: 15.666 ± 0.007 Å
• b: 11.991 ± 0.006 Å
• c: 19.609 ± 0.009 Å
• α: 90°
• β: 104.67 ± 0.005°
• γ: 90°
• Cell volume: 3563 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• 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: 0.2111
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No