Information card for entry 2102487

Structure parameters

• Chemical name: diphenyl [2,2-dimethyl-1-(3-phenylthioureido)propyl]phosphonate
• Formula: C24 H27 N2 O3 P S
• Calculated formula: C24 H27 N2 O3 P S
• SMILES: S=C(Nc1ccccc1)NC(C(C)(C)C)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: 10.688 ± 0.003 Å
• b: 9.888 ± 0.002 Å
• c: 22.961 ± 0.002 Å
• α: 90°
• β: 97.79 ± 0.001°
• γ: 90°
• Cell volume: 2404.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes