Information card for entry 7020297

Structure parameters

• Formula: C29 H30 B10 Fe O3 P2
• Calculated formula: C29 H30 B10 Fe O3 P2
• SMILES: [Fe]1([P](c2ccccc2)(c2ccccc2)[C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]4%13%14[BH]%156([BH]679[BH]7%102[BH]%1134[BH]%13%1567)[C]58%12%14[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Mixed-valence [Fe(I)Fe(II)] hydrogenase active site model complexes stabilized by a bidentate carborane bis-phosphine ligand.
• Authors of publication: Karnahl, Michael; Tschierlei, Stefanie; Erdem, Özlen F; Pullen, Sonja; Santoni, Marie-Pierre; Reijerse, Edward J.; Lubitz, Wolfgang; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12468 - 12477
• a: 10.7762 ± 0.0005 Å
• b: 17.3586 ± 0.0008 Å
• c: 33.5473 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6275.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No