Information card for entry 7005870

Structure parameters

• Formula: C15 H11 Br Cl Fe2 N O10 S2
• Calculated formula: C15 H11 Br Cl Fe2 N O10 S2
• SMILES: [NH+]1(Cc2c(Br)cccc2)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[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: 22.953 ± 0.01 Å
• b: 6.611 ± 0.003 Å
• c: 15.033 ± 0.006 Å
• α: 90°
• β: 104.63 ± 0.03°
• γ: 90°
• Cell volume: 2207.2 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2075
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No