Information card for entry 4306726

Structure parameters

• Formula: C58 H54 B Cl6 F4 Fe2 N O2 P4 S2
• Calculated formula: C58 H54 B Cl6 F4 Fe2 N O2 P4 S2
• SMILES: [Fe]123([Fe]45([S]1CC[S]24)([P](C=C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)N=O)([P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• 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: 10.8808 ± 0.0016 Å
• b: 17.757 ± 0.003 Å
• c: 16.692 ± 0.002 Å
• α: 90°
• β: 104.511 ± 0.003°
• γ: 90°
• Cell volume: 3122.2 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No