Information card for entry 4075042

Structure parameters

• Formula: C62.5 H46.5 Cl0.5 Fe6 O18 P3 S3
• Calculated formula: C62.25 H39 Cl0.5 Fe6 O18 P3 S3
• Title of publication: Two Novel Bridgehead-C-Substituted Diiron Propanedithiolate Complexes as Active Site Models for Fe-Only Hydrogenases
• Authors of publication: Song, Li-Cheng; Cheng, Jia; Yan, Jing; Wang, Hu-Ting; Liu, Xu-Feng; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1544
• a: 15.037 ± 0.004 Å
• b: 15.77 ± 0.005 Å
• c: 18.792 ± 0.005 Å
• α: 75.751 ± 0.005°
• β: 67.156 ± 0.005°
• γ: 66.433 ± 0.006°
• Cell volume: 3742.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1899
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No