Information card for entry 4073446

Structure parameters

• Formula: C20 H19 Fe2 N O8 S2
• Calculated formula: C20 H19 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CC(C[S]23)C(=O)Nc1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].C1CCCO1
• 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: 9.701 ± 0.009 Å
• b: 26.87 ± 0.02 Å
• c: 9.429 ± 0.008 Å
• α: 90°
• β: 104.516 ± 0.016°
• γ: 90°
• Cell volume: 2379 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1301
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No