Information card for entry 4502388

Structure parameters

• Common name: (R)-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.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: 26.89 ± 0.02 Å
• b: 7.463 ± 0.004 Å
• c: 21.551 ± 0.012 Å
• α: 90°
• β: 115.103 ± 0.002°
• γ: 90°
• Cell volume: 3916 ± 4 ų
• Cell temperature: 103.1 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No