Information card for entry 4086271

Structure parameters

• Formula: C36 H30 Mo O10 P2 S3
• Calculated formula: C36 H32 Mo O10 P2 S3
• SMILES: C([Mo]1(C#[O])(C#[O])(C#[O])[P]2(Oc3ccccc3c3ccccc3O2)OCCSCCSCCSCCO[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: 15.7709 ± 0.0003 Å
• b: 12.5117 ± 0.0003 Å
• c: 20.0818 ± 0.0004 Å
• α: 90°
• β: 106.419 ± 0.001°
• γ: 90°
• Cell volume: 3800.96 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No