Information card for entry 2021686

Structure parameters

• Chemical name: 2,2-Bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol
• Formula: C24 H26 N4 O
• Calculated formula: C24 H26 N4 O
• SMILES: n1(nc(cc1C)C)C(n1nc(cc1C)C)C(O)(c1ccccc1)c1ccccc1
• 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: 19.0555 ± 0.0006 Å
• b: 12.384 ± 0.0005 Å
• c: 17.8388 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4209.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes