Information card for entry 2014684

Structure parameters

• Chemical name: Ethyl (2-pyridylmethyl)phosphonate
• Formula: C8 H12 N O3 P
• Calculated formula: C8 H12 N O3 P
• SMILES: [P](=O)([O-])(OCC)Cc1cccc[nH+]1
• Title of publication: Ethyl (2-pyridylmethyl)phosphonate
• Authors of publication: Chęcińska, Lilianna; Małecka, Magdalena; Aranowska, Katarzyna; Ochocki, Justyn
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o4 - o6
• a: 8.7169 ± 0.0005 Å
• b: 11.2997 ± 0.0005 Å
• c: 9.794 ± 0.0005 Å
• α: 90°
• β: 104.534 ± 0.004°
• γ: 90°
• Cell volume: 933.82 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes