Information card for entry 4083862

Structure parameters

• Formula: C63.33 H75.33 Fe3 N O3.33 P3 S2
• Calculated formula: C62 H72 Fe3 N O3 P3 S2
• SMILES: [Fe]123([Fe]4([P](CC)(CC)C[c]56[c]7([Fe]896%10%11%12%13([c]5([c]%12([c]78C)C)C)[c]5([c]9([c]%10([c]%11([c]5%13C)C)C)C)C)C)([S]2CN(C[S]34)Cc2ccccc2)(C#[O])C#[O])([P](c2ccccc2)(c2ccccc2)C=C[P]1(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Hydrogen Production Catalyzed by Bidirectional, Biomimetic Models of the [FeFe]-Hydrogenase Active Site.
• Authors of publication: Lansing, James C.; Camara, James M.; Gray, Danielle E.; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5897 - 5906
• a: 37.6828 ± 0.0018 Å
• b: 37.6828 ± 0.0018 Å
• c: 22.16 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27251 ± 3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No