Information card for entry 7055133

Structure parameters

• Formula: C29 H18 Cl2 Fe3 O8 S2
• Calculated formula: C29 H18 Cl2 Fe3 O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1cccc4ccc(c([S]23)c14)COC(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClCCl
• 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: 7.653 ± 0.008 Å
• b: 14.654 ± 0.015 Å
• c: 14.902 ± 0.015 Å
• α: 68.932 ± 0.011°
• β: 78.682 ± 0.011°
• γ: 84.567 ± 0.012°
• Cell volume: 1529 ± 3 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: 0.044
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No