Information card for entry 4134044

Structure parameters

• Formula: C38 H42 Mo O3 Sn
• Calculated formula: C38 H42 Mo O3 Sn
• SMILES: [Sn]([Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])C#[O])c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Metathetical Exchange between Metal-Metal Triple Bonds.
• Authors of publication: Queen, Joshua D.; Phung, Alice C.; Caputo, Christine A.; Fettinger, James C.; Power, Philip P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.5886 ± 0.0007 Å
• b: 17.4666 ± 0.0014 Å
• c: 22.6926 ± 0.0019 Å
• α: 90°
• β: 97.277 ± 0.001°
• γ: 90°
• Cell volume: 3376.8 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No