Information card for entry 7020299

Structure parameters

• Formula: C36 H34 B10 Fe2 O4 P2 S2
• Calculated formula: C36 H34 B10 Fe2 O4 P2 S2
• SMILES: [Fe]12([Fe]34([P](c5ccccc5)(c5ccccc5)[C]5678[C]9%10%11([P]3(c3ccccc3)c3ccccc3)[BH]3%125[BH]5%139[BH]9%14%10[BH]%106%11[BH]6%117[BH]783[BH]3%125[BH]5%139[BH]%14%106[BH]%11735)([S]1c1ccccc1[S]24)C#[O])(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: 11.7275 ± 0.0012 Å
• b: 16.8802 ± 0.0018 Å
• c: 20.134 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3985.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No