Information card for entry 4086273

Structure parameters

• Formula: C38 H28 Mo O10 P2 S2
• Calculated formula: C38 H28 Mo O10 P2 S2
• SMILES: C([Mo]1(C#[O])(C#[O])(C#[O])[P]2(Oc3c(c4c(cccc4)O2)cccc3)OCCSc2c(cccc2)SCCO[P]21Oc1c(c3c(cccc3)O2)cccc1)#[O]
• Title of publication: Metallathiacrown Ethers: Synthesis and Characterization of Transition-Metal Complexes Containing α,ω-Bis(phosphite)-Polythioether Ligands and an Evaluation of Their Soft Metal Binding Capabilities
• Authors of publication: Martin, Justin R.; Lucius, Aaron L.; Gray, Gary M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4605
• a: 12.9707 ± 0.0003 Å
• b: 20.5722 ± 0.0004 Å
• c: 13.4438 ± 0.0003 Å
• α: 90°
• β: 94.864 ± 0.001°
• γ: 90°
• Cell volume: 3574.37 ± 0.13 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 6
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No