Information card for entry 4312226

Structure parameters

• Formula: C46 H36 Fe2 O7 P2 S2
• Calculated formula: C46 H36 Fe2 O7 P2 S2
• SMILES: [Fe]12([Fe]3([S]1c1c([S]23)c(O)ccc1O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].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: 9.4928 ± 0.0003 Å
• b: 12.943 ± 0.0005 Å
• c: 18.3092 ± 0.0009 Å
• α: 110.392 ± 0.002°
• β: 95.32 ± 0.003°
• γ: 93.468 ± 0.003°
• Cell volume: 2089.1 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No