Information card for entry 4312221

Structure parameters

• Formula: C17 H7 Cl4 Mn Mo O7 S2
• Calculated formula: C17 H7 Cl4 Mn Mo O7 S2
• SMILES: [Mo]123456([Mn]7([S]1C1=C([S]27)C(=O)C(=C(Cl)C1=O)Cl)(C#[O])(C#[O])C#[O])([cH]1[cH]3[cH]4[cH]5[cH]61)(C#[O])C#[O].C(Cl)Cl
• 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: 16.9605 ± 0.0007 Å
• b: 11.0807 ± 0.0004 Å
• c: 24.0844 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4526.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No