Information card for entry 7020298

Structure parameters

• Formula: C33.35 H36.7 B10 Cl0.7 Fe2 O4 P2 S2
• Calculated formula: C33.35 H36.7 B10 Cl0.7 Fe2 O4 P2 S2
• 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: 18.7877 ± 0.0016 Å
• b: 9.4348 ± 0.0008 Å
• c: 22.2555 ± 0.0019 Å
• α: 90°
• β: 101.27 ± 0.002°
• γ: 90°
• Cell volume: 3868.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No