Information card for entry 7055131

Structure parameters

• Formula: C17 H8 Fe2 O7 S2
• Calculated formula: C17 H8 Fe2 O7 S2
• SMILES: [Fe]12([Fe]3([S]1c1cccc4c(ccc([S]23)c14)CO)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Diiron hexacarbonyl complexes bearing naphthalene-1,8-dithiolate bridge moiety as mimics of the sub-unit of [FeFe]-hydrogenase: synthesis, characterisation and electrochemical investigations
• Authors of publication: Qian, Guifen; Zhong, Wei; Wei, Zhenhong; Wang, Hailong; Xiao, Zhiyin; Long, Li; Liu, Xiaoming
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9752
• a: 8.0499 ± 0.001 Å
• b: 8.5617 ± 0.0011 Å
• c: 14.8223 ± 0.0018 Å
• α: 91.11 ± 0.002°
• β: 102.731 ± 0.001°
• γ: 109.146 ± 0.001°
• Cell volume: 936.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No