Information card for entry 7026761

Structure parameters

• Formula: C18 H13 Fe2 N3 O5 S2
• Calculated formula: C18 H13 Fe2 N3 O5 S2
• SMILES: [Fe]12([Fe]3([S]1CC#C)([S]2Cc1cn(Cc2ccccc2)n[n]31)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and characterisation of polymeric materials consisting of {Fe2(CO)5}-unit and their relevance to the diiron sub-unit of [FeFe]-hydrogenase.
• Authors of publication: Zhan, Caixia; Wang, Xiufeng; Wei, Zhenhong; Evans, David J.; Ru, Xiang; Zeng, Xianghua; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 46
• Pages of publication: 11255 - 11262
• a: 7.8501 ± 0.0009 Å
• b: 8.1409 ± 0.0009 Å
• c: 18.077 ± 0.002 Å
• α: 81.033 ± 0.0008°
• β: 84.078 ± 0.0006°
• γ: 71.538 ± 0.0008°
• Cell volume: 1080.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No