Information card for entry 4303817

Structure parameters

• Formula: C38 H41 F6 Fe2 N O11 P2 S4
• Calculated formula: C38 H41 F6 Fe2 N O11 P2 S4
• SMILES: [Fe]123([Fe]45([P](C[NH+](C[P]4(c4ccccc4)c4ccccc4)CCC)(c4ccccc4)c4ccccc4)([S]1CCC[S]25)(C#[O])[H]3)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Preparation, Facile Deprotonation, and Rapid H/D Exchange of the μ-Hydride Diiron Model Complexes of the [FeFe]-Hydrogenase Containing a Pendant Amine in a Chelating Diphosphine Ligand
• Authors of publication: Ning Wang; Mei Wang; Jihong Liu; Kun Jin; Lin Chen; Licheng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11551 - 11558
• a: 37.62 ± 0.02 Å
• b: 11.521 ± 0.007 Å
• c: 21.396 ± 0.014 Å
• α: 90°
• β: 92.072 ± 0.008°
• γ: 90°
• Cell volume: 9267 ± 10 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No