Information card for entry 4507438

Structure parameters

• Formula: C14 H8 Br Fe2 N O6 S2
• Calculated formula: C14 H8 Br Fe2 N O6 S2
• SMILES: [Fe]12([S]3CN(c4ccc(cc4)Br)C[S]1[Fe]23(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Electrochemical Hydrogen Production in Acidic Water by an Azadithiolate Bridged Synthetic Hydrogenese Mimic: Role of Aqueous Solvation in Lowering Overpotential
• Authors of publication: Dey, Subal; Rana, Atanu; Dey, Somdatta Ghosh; Dey, Abhishek
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 429
• a: 7.6922 ± 0.0017 Å
• b: 10.824 ± 0.003 Å
• c: 11.227 ± 0.003 Å
• α: 74.383 ± 0.004°
• β: 86.307 ± 0.004°
• γ: 80.513 ± 0.005°
• Cell volume: 887.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No