Information card for entry 4303642

Structure parameters

• Formula: C37 H41 Fe2 N2 O9 P S3
• Calculated formula: C37 H34 Fe2 N2 O9 P S3
• Title of publication: Synthetic and Structural Studies on l-Cysteinyl Group-Containing Diiron/Triiron Azadithiolates as Active Site Models of [FeFe]-Hydrogenases
• Authors of publication: Li-Cheng Song; Jing Yan; Yu-Long Li; De-Fu Wang; Qing-Mei Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11376 - 11381
• a: 9.3216 ± 0.0019 Å
• b: 12.769 ± 0.003 Å
• c: 17.815 ± 0.004 Å
• α: 102.22 ± 0.03°
• β: 97.95 ± 0.03°
• γ: 91.78 ± 0.03°
• Cell volume: 2048.5 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No