Information card for entry 4112497

Structure parameters

• Formula: C20 H19 Mn Mo O8 S2
• Calculated formula: C20 H19 Mn Mo O8 S2
• SMILES: [Mo]123456([Mn]7([S]1c1c([S]27)c(O)ccc1O)(C#[O])(C#[O])C#[O])([cH]1[cH]3[cH]4[cH]5[cH]61)(C#[O])C#[O].CCOCC
• Title of publication: Metal Carbonyl Derivatives of 1,4-Quinone and 1,4-Hydroquinone
• Authors of publication: Richard D. Adams; Shaobin Miao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5056 - 5057
• a: 8.7934 ± 0.0004 Å
• b: 21.9625 ± 0.0009 Å
• c: 12.7233 ± 0.0006 Å
• α: 90°
• β: 97.497 ± 0.001°
• γ: 90°
• Cell volume: 2436.18 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No