Information card for entry 7054182

Structure parameters

• Formula: C19 H35 Fe2 N O4 P2 S2
• Calculated formula: C19 H35 Fe2 N O4 P2 S2
• 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: 11.0584 ± 0.0006 Å
• b: 22.4454 ± 0.001 Å
• c: 11.6423 ± 0.0006 Å
• α: 90°
• β: 113.615 ± 0.002°
• γ: 90°
• Cell volume: 2647.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No