Information card for entry 2200675

Structure parameters

• Chemical name: O,O-Diphenyl 1-(3-phenylthioureido)ethanephosphonate
• Formula: C21 H21 N2 O3 P S
• Calculated formula: C21 H21 N2 O3 P S
• SMILES: S=C(Nc1ccccc1)NC(C)P(=O)(Oc1ccccc1)Oc1ccccc1
• Title of publication: <i>O,O</i>-Diphenyl 1-(3-phenylthioureido)ethanephosphonate
• Authors of publication: Chęcińska, Lilianna; Małecka, Magdalena; Olszak, Tomasz A.; Kudzin, Zbigniew H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1216 - o1218
• a: 9.753 ± 0.001 Å
• b: 10.069 ± 0.001 Å
• c: 12.255 ± 0.001 Å
• α: 98.17 ± 0.01°
• β: 103.37 ± 0.01°
• γ: 111.63 ± 0.01°
• Cell volume: 1053.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No