Information card for entry 4303643

Structure parameters

• Formula: C19 H17 Fe3 N O9 S3
• Calculated formula: C19 H17 Fe3 N O9 S3
• SMILES: [Fe]12([Fe]34([S]1CN(C[S]23)C(C(=O)OCC)C[S]4[Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 10.6154 ± 0.0018 Å
• b: 20.306 ± 0.004 Å
• c: 12.405 ± 0.002 Å
• α: 90°
• β: 108.237 ± 0.002°
• γ: 90°
• Cell volume: 2539.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No