Information card for entry 2238346

Structure parameters

• Chemical name: 3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate
• Formula: C26 H19 Br N3 O2 P
• Calculated formula: C26 H19 Br N3 O2 P
• SMILES: Brc1cc(N2=CC(=O)ON=2)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• Title of publication: 3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate
• Authors of publication: Grossie, David; Harrison, Leanna; Turnbull, Kenneth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1196
• a: 7.5207 ± 0.0008 Å
• b: 13.8672 ± 0.0015 Å
• c: 21.816 ± 0.002 Å
• α: 90°
• β: 95.449 ± 0.002°
• γ: 90°
• Cell volume: 2264.9 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.037
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes