Information card for entry 7131687

Structure parameters

• Formula: C19 H15 Cl7 D Mo O2 Se
• Calculated formula: C19 H15 Cl7 D Mo O2 Se
• SMILES: [Mo](Cl)([OH2])(Cl)(Cl)(Cl)=O.[se+]1(c2ccccc2)c2ccccc2c2ccccc12.ClC(Cl)(Cl)[2H]
• Title of publication: Molybdenum(V)-mediated switching of the C(sp²)-Se bond of phenylselenyl-functionalized arenes or heterocycles under mild conditions.
• Authors of publication: Zhang, Ming; Nian, Beifang; Wu, Zhibang; Guo, Jianhua; Chen, Zhuo; Yuan, Caifeng; Huang, Xuankun; Shen, Yiwen; Zhang, Hongbin; Tang, E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 49
• Pages of publication: 7599 - 7602
• a: 8.2075 ± 0.0012 Å
• b: 12.1341 ± 0.0016 Å
• c: 13.2766 ± 0.0019 Å
• α: 103.403 ± 0.005°
• β: 90.813 ± 0.006°
• γ: 98.443 ± 0.005°
• Cell volume: 1270.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No