Information card for entry 7005869

Structure parameters

• Formula: C15 H10 Br Fe2 N O6 S2
• Calculated formula: C15 H10 Br Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(Cc1c(Br)cccc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Protonation, electrochemical properties and molecular structures of halogen-functionalized diiron azadithiolate complexes related to the active site of iron-only hydrogenases.
• Authors of publication: Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3812 - 3819
• a: 13.3549 ± 0.0009 Å
• b: 14.8313 ± 0.001 Å
• c: 19.7845 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3918.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No