Information card for entry 4306728

Structure parameters

• Formula: C38 H46 B F4 Fe2 N O4 P4 S2
• Calculated formula: C38 H46 B F4 Fe2 N O4 P4 S2
• SMILES: C(#[O])[Fe]1(N=O)([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]1CCCS[Fe]1(C#[O])(C#[O])([P](C)(C)C)[P](C)(C)C.[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: 13.4269 ± 0.0019 Å
• b: 13.637 ± 0.002 Å
• c: 14.435 ± 0.002 Å
• α: 74.158 ± 0.009°
• β: 73.229 ± 0.009°
• γ: 79.917 ± 0.009°
• Cell volume: 2421.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2241
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No