Information card for entry 7133129

Structure parameters

• Chemical name: tricarbonyl-dibromo-bis(3,5-dimethyl-1H-pyrazole)-tungsten
• Formula: C13 H16 Br2 N4 O3 W
• Calculated formula: C13 H16 Br2 N4 O3 W
• 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
• Journal volume: 60
• Journal issue: 54
• Pages of publication: 6873 - 6876
• a: 10.5949 ± 0.0002 Å
• b: 14.4051 ± 0.0003 Å
• c: 11.7972 ± 0.0003 Å
• α: 90°
• β: 91.105 ± 0.002°
• γ: 90°
• Cell volume: 1800.16 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No