Information card for entry 4303726

Structure parameters

• Formula: C18 H8 Fe2 N0 O6 P0 S2
• Calculated formula: C18 H8 Fe2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1c1c(c4c([S]23)cccc4)cccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: (I,0) Mixed-Valence State of a Diiron Complex with Pertinence to the [FeFe]-Hydrogenase Active Site: An IR, EPR, and Computational Study
• Authors of publication: Pradyumna S. Singh; Hans Christian Rudbeck; Ping Huang; Salah Ezzaher; Lars Eriksson; Matthias Stein; Sascha Ott; Reiner Lomoth
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10883 - 10885
• a: 16.5962 ± 0.0003 Å
• b: 6.5832 ± 0.0001 Å
• c: 17.7848 ± 0.0004 Å
• α: 90°
• β: 90.7502 ± 0.0018°
• γ: 90°
• Cell volume: 1942.93 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No