Information card for entry 2010578

Structure parameters

• Common name: taurine
• Chemical name: 2-amino-ethanesulfonic acid
• Formula: C2 H7 N O3 S
• Calculated formula: C2 H7 N O3 S
• SMILES: S(=O)(=O)([O-])CC[NH3+]
• Title of publication: Taurine
• Authors of publication: Görbitz, Carl Henrik; Prydz, Kristian; Ugland, Sigurd
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: e23 - e24
• a: 5.2729 ± 0.0001 Å
• b: 11.6565 ± 0.0003 Å
• c: 7.8383 ± 0.0002 Å
• α: 90°
• β: 94.011 ± 0.001°
• γ: 90°
• Cell volume: 480.59 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No