Information card for entry 4313655

Structure parameters

• Formula: C15 H14 Mn Mo N O5 S2
• Calculated formula: C15 H14 Mn Mo N O5 S2
• SMILES: [Mo]123456([Mn]7([S]1C(=NC(C)(C)C)[S]27)(C#[O])(C#[O])C#[O])([cH]1[cH]3[cH]4[cH]5[cH]61)(C#[O])C#[O]
• Title of publication: New Disulfido Molybdenum-Manganese Complexes Exhibit Facile Addition of Small Molecules to the Sulfur Atoms
• Authors of publication: Richard D. Adams; Burjor Captain; O-Sung Kwon; Shaobin Miao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3356 - 3365
• a: 9.4347 ± 0.0005 Å
• b: 19.5193 ± 0.001 Å
• c: 10.6607 ± 0.0005 Å
• α: 90°
• β: 105.042 ± 0.001°
• γ: 90°
• Cell volume: 1895.99 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No