Information card for entry 4502389

Structure parameters

• Common name: (R)-1-(p-iodophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
• Formula: C16 H20 Cl I N O2 P S
• Calculated formula: C16 H20 Cl I N O2 P S
• SMILES: Ic1ccc([C@H]([NH3+])C)cc1.[P@@]([O-])(=S)(OCC)c1ccc(Cl)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: 7.633 ± 0.003 Å
• b: 11.733 ± 0.005 Å
• c: 21.156 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.7 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No