Information card for entry 7203266

Structure parameters

• Common name: (+)-(S)-1-Phenylethylammonium-(S)-3,3,3-trichlorolactate
• Formula: C11 H14 Cl3 N O3
• Calculated formula: C11 H14 Cl3 N O3
• SMILES: C([C@H](C(=O)[O-])O)(Cl)(Cl)Cl.C[C@@H](c1ccccc1)[NH3+]
• Title of publication: Isomorphic supramolecular structures via one-dimensional hydrogen bonding motifs in crystals of chiral difluorolactates, trichlorolactates and trifluorolactates
• Authors of publication: Takahashi, Satoshi; Jukurogi, Tatsuya; Katagiri, Toshimasa; Uneyama, Kenji
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 320
• a: 9.2129 ± 0.0001 Å
• b: 6.6622 ± 0.0002 Å
• c: 12.5141 ± 0.0003 Å
• α: 90°
• β: 103.89 ± 0.002°
• γ: 90°
• Cell volume: 745.63 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No