Information card for entry 2102486

Structure parameters

• Chemical name: diphenyl [1-(3-phenylthioureido)benzyl]phosphonate
• Formula: C26 H23 N2 O3 P S
• Calculated formula: C26 H23 N2 O3 P S
• SMILES: S=C(Nc1ccccc1)NC(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Structural studies of (<i>N</i>-phenylthioureidoalkyl- and -aryl)phosphonates
• Authors of publication: Chęcińska, Lilianna; Fábián, László; Kudzin, Zbigniew H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: 211 - 218
• a: 9.953 ± 0.001 Å
• b: 10.046 ± 0.001 Å
• c: 12.701 ± 0.001 Å
• α: 96.66 ± 0.01°
• β: 104.45 ± 0.01°
• γ: 99.84 ± 0.01°
• Cell volume: 1194.8 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes