Information card for entry 2021480

Structure parameters

• Common name: 2b
• Chemical name: Dimethyl [1-hydroxy-1-(4-nitrophenyl)ethyl]phosphonate
• Formula: C10 H14 N O6 P
• Calculated formula: C10 H14 N O6 P
• SMILES: P(=O)(OC)(C(O)(c1ccc(N(=O)=O)cc1)C)OC
• Title of publication: The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates
• Authors of publication: Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 8.18 ± 0.0004 Å
• b: 8.4006 ± 0.0006 Å
• c: 9.9661 ± 0.0004 Å
• α: 102.173 ± 0.005°
• β: 94.897 ± 0.004°
• γ: 107.504 ± 0.005°
• Cell volume: 630.26 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes