Information card for entry 7021010

Structure parameters

• Formula: C17 H14 Fe2 N2 O4 S2
• Calculated formula: C17 H14 Fe2 N2 O4 S2
• SMILES: [Fe]123([Fe]4([S]1CCC[S]24)(C#[O])(C#[O])C#[O])([n]1ccccc1c1[n]3cccc1)C#[O]
• Title of publication: Biomimetic model for [FeFe]-hydrogenase: asymmetrically disubstituted diiron complex with a redox-active 2,2'-bipyridyl ligand.
• Authors of publication: Roy, Souvik; Groy, Thomas L.; Jones, Anne K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3843 - 3853
• a: 31.26 ± 0.003 Å
• b: 7.5532 ± 0.0007 Å
• c: 17.572 ± 0.0017 Å
• α: 90°
• β: 118.777 ± 0.001°
• γ: 90°
• Cell volume: 3636.6 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No