Information card for entry 4306730

Structure parameters

• Formula: C33 H35 Fe2 N2 O2 P3 S2
• Calculated formula: C33 H35 Fe2 N2 O2 P3 S2
• SMILES: [Fe]12([Fe]34([S]1CC[S]23)([P](C=C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])([P](C)(C)C)(N=O)C#N
• Title of publication: New Nitrosyl Derivatives of Diiron Dithiolates Related to the Active Site of the [FeFe]-Hydrogenases
• Authors of publication: Matthew T. Olsen; Aaron K. Justice; Frédéric Gloaguen; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11816 - 11824
• a: 19.629 ± 0.005 Å
• b: 11.016 ± 0.003 Å
• c: 32.186 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6960 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2461
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No