Information card for entry 4346026

Structure parameters

• Formula: C12 H14 Fe2 N4 O4 S2
• Calculated formula: C12 H14 Fe2 N4 O4 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(C#N)(=C1N(C=CN1C)C)N=O
• 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: 8.344 ± 0.007 Å
• b: 8.755 ± 0.007 Å
• c: 13.346 ± 0.011 Å
• α: 90.909 ± 0.01°
• β: 90.561 ± 0.01°
• γ: 118.104 ± 0.009°
• Cell volume: 859.7 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No