Information card for entry 7054180

Structure parameters

• Formula: C17 H31 Fe2 N O4 P2 S2
• Calculated formula: C17 H31 Fe2 N O4 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C1CCCC1)([P](C)(C)C)(C#[O])C#[O])(C#[O])(C#[O])[P](C)(C)C
• Title of publication: (N-CnH2n‒1)-1,3-Azapropanedithiolate (n = 5, 6, 7)-bridged diiron complexes as mimics for the active site of [FeFe]-hydrogenases: the influence of the bridge on the diiron complex
• Authors of publication: Si, Youtao; Ma, Chengbing; Hu, Mingqiang; Chen, Hui; Chen, Changneng; Liu, Qiutian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 1448
• a: 12.4237 ± 0.0005 Å
• b: 14.1988 ± 0.0006 Å
• c: 14.6021 ± 0.0006 Å
• α: 98.333 ± 0.001°
• β: 91.911 ± 0.001°
• γ: 94.471 ± 0.001°
• Cell volume: 2538.28 ± 0.18 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 significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2815
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No