Information card for entry 7055132

Structure parameters

• Formula: C21 H13 Cl Fe2 O8 S2
• Calculated formula: C21 H13 Cl Fe2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1cccc4c1c([S]23)ccc4COC(=O)CCCCl)(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: 7.9363 ± 0.0012 Å
• b: 34.734 ± 0.005 Å
• c: 17.444 ± 0.003 Å
• α: 90°
• β: 94.006 ± 0.002°
• γ: 90°
• Cell volume: 4796.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No