Information card for entry 7133131

Structure parameters

• Chemical name: (mu-3,5-dimethylpyrazolyl)-bis((mu2-hydroxo)-(3,5-dimethyl-1H-pyrazole,N)-(eta2-ethyne)-carbonyl)-di-tungsten bromide chloroform 1:1 solvate
• Formula: C22 H30 Br Cl3 N6 O4 W2
• Calculated formula: C22 H30 Br Cl3 N6 O4 W2
• Title of publication: Vinyl-pyrazole as a biomimetic acetaldehyde surrogate.
• Authors of publication: Steiner, Lorenz; Ćorović, Miljan Z; Dupé, Antoine; Mösch-Zanetti, Nadia C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• a: 7.857 ± 0.0001 Å
• b: 15.9287 ± 0.0003 Å
• c: 12.3215 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542.06 ± 0.04 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No