Information card for entry 4502393

Structure parameters

• Common name: (S)-1-(p-iodophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
• Formula: C16 H20 Cl I N O2 P S
• Calculated formula: C16.125 H20.25 Cl I N O1.875 P S
• SMILES: Ic1ccc([C@@H]([NH3+])C)cc1.Clc1ccc([P@]([O-])(=S)OCC)cc1
• Title of publication: Halogen-Bonding Interaction Stabilizing Cluster-type Diastereomeric Salt Crystals
• Authors of publication: Kobayashi, Yuka; Maeda, Jin; Ando, Tetsuo; Saigo, Kazuhiko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 685
• a: 12.788 ± 0.003 Å
• b: 13.069 ± 0.003 Å
• c: 25.533 ± 0.006 Å
• α: 80.684 ± 0.009°
• β: 75.203 ± 0.008°
• γ: 80.957 ± 0.009°
• Cell volume: 4041.2 ± 1.6 ų
• Cell temperature: 103.1 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No