Information card for entry 2021478

Structure parameters

• Common name: 3b
• Chemical name: Dibenzyl [(3-chlorophenyl)(hydroxy)methyl]phosphonate
• Formula: C21 H20 Cl O4 P
• Calculated formula: C21 H20 Cl O4 P
• SMILES: P(=O)(OCc1ccccc1)(OCc1ccccc1)[C@H](O)c1cc(Cl)ccc1
• 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: 10.4239 ± 0.0008 Å
• b: 7.8757 ± 0.0005 Å
• c: 12.0461 ± 0.0007 Å
• α: 90°
• β: 103.775 ± 0.007°
• γ: 90°
• Cell volume: 960.49 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes