Information card for entry 2022272

Structure parameters

• Chemical name: Trichloridobis(diethyl ether)oxidomolybdenum(V)
• Formula: C8 H20 Cl3 Mo O3
• Calculated formula: C8 H20 Cl3 Mo O3
• SMILES: [Mo](Cl)(Cl)(Cl)([O](CC)CC)([O](CC)CC)=O
• Title of publication: Crystal structure and Hirshfeld surface analysis of the elusive trichlorobis(diethyl ether)oxomolybdenum(V)
• Authors of publication: Shaw, Thomas E.; LeMagueres, Pierre; Sattelberger, Alfred P.; Jurca, Titel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 947 - 951
• a: 8.6186 ± 0.0007 Å
• b: 12.25 ± 0.001 Å
• c: 13.5681 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes