Information card for entry 7038218

Structure parameters

• Formula: C10 H16 Cl2 Fe N4 S2
• Calculated formula: C10 H16 Cl2 Fe N4 S2
• SMILES: [Fe]([S]=C1N(C=CN1C)C)([S]=C1N(C=CN1C)C)(Cl)Cl
• Title of publication: Synthesis, characterization, DFT calculations, and electrochemical comparison of novel iron(ii) complexes with thione and selone ligands.
• Authors of publication: Stadelman, Bradley S.; Kimani, Martin M.; Bayse, Craig A.; McMillen, Colin D.; Brumaghim, Julia L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4697 - 4711
• a: 9.416 ± 0.002 Å
• b: 13.653 ± 0.002 Å
• c: 13.12 ± 0.003 Å
• α: 90°
• β: 109.477 ± 0.008°
• γ: 90°
• Cell volume: 1590.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No