Information card for entry 2102485

Structure parameters

• Chemical name: diphenyl [(3-phenylthioureido)phenylpropyl]phosphonate
• Formula: C28 H27 N2 O3 P S
• Calculated formula: C28 H27 N2 O3 P S
• SMILES: S=C(Nc1ccccc1)NC(CCc1ccccc1)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: 9.951 ± 0.001 Å
• b: 12.201 ± 0.001 Å
• c: 11.844 ± 0.001 Å
• α: 100.4 ± 0.01°
• β: 102.9 ± 0.01°
• γ: 102.9 ± 0.01°
• Cell volume: 1325.6 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes