Information card for entry 7133132

Structure parameters

• Chemical name: carbonyl-bromo-(eta2-ethyne)-(1-(1-iminoethyl)-3,5-dimethylpyrazole-N,N')-(3,5-dimethylpyrazole-N)-tungsten(II) bromide
• Formula: C15 H21 Br2 N5 O W
• Calculated formula: C15 H21 Br2 N5 O 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: 11.3229 ± 0.0003 Å
• b: 8.0358 ± 0.0002 Å
• c: 21.4613 ± 0.0005 Å
• α: 90°
• β: 95.852 ± 0.002°
• γ: 90°
• Cell volume: 1942.56 ± 0.08 ų
• Cell temperature: 100.04 ± 0.1 K
• Ambient diffraction temperature: 100.04 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No