Information card for entry 2021687

Structure parameters

• Chemical name: <i>cis</i>-[2,2-Bis(3,5-dimethylpyrazolyl)-1,1-diphenylethanolato]chloridodioxidotungsten(VI) tetrahydrofuran monosolvate
• Formula: C28 H33 Cl N4 O4 W
• Calculated formula: C28 H33 Cl N4 O4 W
• SMILES: [W]12(Cl)(OC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1)(=O)=O.O1CCCC1
• Title of publication: The heteroscorpionate ligand 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol and an easy preparation of its tungsten complex
• Authors of publication: Böhme, Uwe; Schwarzer, Anke; Günther, Betty
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 9.3157 ± 0.0006 Å
• b: 8.4063 ± 0.0003 Å
• c: 17.4678 ± 0.001 Å
• α: 90°
• β: 93.222 ± 0.005°
• γ: 90°
• Cell volume: 1365.75 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No