Information card for entry 4502392

Structure parameters

• Common name: (S)-1-(p-bromophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
• Formula: C16 H20 Br Cl N O2 P S
• Calculated formula: C16 H20 Br Cl N O2 P S
• SMILES: Brc1ccc(cc1)[C@@H]([NH3+])C.[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: 13.489 ± 0.0005 Å
• b: 13.489 ± 0.0005 Å
• c: 45.241 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8231.7 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No