Information card for entry 4073447

Structure parameters

• Common name: diron hexacarbonyl
• Formula: C17 H23 Fe2 O12 P S2
• Calculated formula: C17 H23 Fe2 O12 P S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])([P](CCC(=O)O)(CCC(O)=O)CCC(=O)O)(C#[O])C#[O].O
• Title of publication: Synthesis of Carboxylic Acid-Modified [FeFe]-Hydrogenase Model Complexes Amenable to Surface Immobilization
• Authors of publication: Thomas, Christine M.; Rüdiger, Olaf; Liu, Tianbiao; Carson, Cody E.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 3976
• a: 8.3065 ± 0.0016 Å
• b: 8.7654 ± 0.0016 Å
• c: 19.337 ± 0.004 Å
• α: 98.805 ± 0.003°
• β: 92.008 ± 0.003°
• γ: 117.698 ± 0.003°
• Cell volume: 1222.8 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No