Information card for entry 2214113

Structure parameters

• Chemical name: 4-Amino-5-(2-ethoxyphenyl)-2,4-dihydro-2H-1,2,4-triazole-3-thione– triphenylphosphine oxide (1/1)
• Formula: C28 H27 N4 O2 P S
• Calculated formula: C28 H27 N4 O2 P S
• SMILES: S=C1N(N)C(=NN1)c1c(OCC)cccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 4-Amino-5-(2-ethoxyphenyl)-2,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione–triphenylphosphine oxide (1/1)
• Authors of publication: Xi-An Chen; Xiao-Bo Huang; Hua-Yue Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3191 - o3191
• a: 10.0514 ± 0.0007 Å
• b: 18.3008 ± 0.0012 Å
• c: 15.285 ± 0.001 Å
• α: 90°
• β: 105.726 ± 0.001°
• γ: 90°
• Cell volume: 2706.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0603
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes