Information card for entry 4312219

Structure parameters

• Formula: C16 H7 Mn Mo O7 S2
• Calculated formula: C16 H7 Mn Mo O7 S2
• SMILES: [Mo]123456([Mn]7([S]1C1=C([S]27)C(=O)C=CC1=O)(C#[O])(C#[O])C#[O])([cH]1[cH]6[cH]5[cH]4[cH]31)(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: 13.1057 ± 0.0007 Å
• b: 16.3648 ± 0.0008 Å
• c: 16.8605 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3616.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No