Information card for entry 4312224

Structure parameters

• Formula: C12 H2 Fe2 O8 S2
• Calculated formula: C12 H2 Fe2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1C1=C([S]23)C(=O)C=CC1=O)(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: 17.4569 ± 0.0001 Å
• b: 6.3853 ± 0.0004 Å
• c: 15.5109 ± 0.0005 Å
• α: 90°
• β: 114.103 ± 0.001°
• γ: 90°
• Cell volume: 1578.22 ± 0.11 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: 0.0947
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No