Information card for entry 2014021

Structure parameters

• Common name: Ethyl-α-anilinobenzylphosphonate
• Chemical name: Monoethyl [α-(phenylaminio)benzyl]phosphonate
• Formula: C15 H18 N O3 P
• Calculated formula: C15 H18 N O3 P
• SMILES: c1(ccccc1)[NH2+]C(c1ccccc1)P(=O)([O-])OCC
• Title of publication: Two types of monoethyl α-anilinobenzylphosphonates: a zwitterion and a molecular compound
• Authors of publication: Višnjevac, Aleksandar; Tušek-Božić, Ljerka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o434 - o437
• a: 23.448 ± 0.002 Å
• b: 6.351 ± 0.0005 Å
• c: 20.79 ± 0.003 Å
• α: 90°
• β: 109.94 ± 0.01°
• γ: 90°
• Cell volume: 2910.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes