Information card for entry 4346027

Structure parameters

• Formula: C14.66667 H24.33333 B Cl1.33333 F4 Fe2 N3 O4 P S2
• Calculated formula: C14.6667 H24.3333 B Cl1.33333 F4 Fe2 N3 O4 P S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([P](C)(C)C)(N=O)=C1N(C=CN1C)C)(C#[O])(C#[O])C#[O].ClCCl.[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: 15.5833 ± 0.001 Å
• b: 15.8471 ± 0.001 Å
• c: 17.7406 ± 0.0011 Å
• α: 85.662 ± 0.003°
• β: 65.355 ± 0.003°
• γ: 78.491 ± 0.003°
• Cell volume: 3901.8 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No