Information card for entry 2222804

Structure parameters

• Chemical name: 2-(2<i>H</i>-Benzotriazol-2-yl)-4-methylphenyl diphenylphosphinate
• Formula: C25 H20 N3 O2 P
• Calculated formula: C25 H20 N3 O2 P
• SMILES: P(=O)(Oc1c(n2nc3ccccc3n2)cc(cc1)C)(c1ccccc1)c1ccccc1
• Title of publication: 2-(2<i>H</i>-Benzotriazol-2-yl)-4-methylphenyl diphenylphosphinate
• Authors of publication: Liu, Yi-Chang; Lin, Chia-Her; Ko, Bao-Tsan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2058
• a: 12.7691 ± 0.0007 Å
• b: 9.4064 ± 0.0005 Å
• c: 18.6362 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes