Information card for entry 7055130

Structure parameters

• Formula: C21 H13 Br Cl0 Fe2 O8 S2
• Calculated formula: C21 H13 Br Fe2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1c4c([S]23)cccc4ccc1COC(=O)CCCBr)(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: 7.71 ± 0.003 Å
• b: 11.306 ± 0.004 Å
• c: 15.523 ± 0.005 Å
• α: 110.397 ± 0.004°
• β: 91.963 ± 0.004°
• γ: 107.447 ± 0.004°
• Cell volume: 1195.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No