Information card for entry 4312223

Structure parameters

• Formula: C12 H4 Fe2 O8 S2
• Calculated formula: C12 H4 Fe2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1c([S]23)c(O)ccc1O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Metal Carbonyl Derivatives of Sulfur-Containing Quinones and Hydroquinones: Synthesis, Structures, and Electrochemical Properties
• Authors of publication: Richard D. Adams; Shaobin Miao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8414 - 8426
• a: 11.8389 ± 0.0009 Å
• b: 10.8791 ± 0.0008 Å
• c: 12.8949 ± 0.001 Å
• α: 90°
• β: 107.068 ± 0.002°
• γ: 90°
• Cell volume: 1587.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No