Information card for entry 1513331

Structure parameters

• Common name: L-cystine
• Chemical name: L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)
• Formula: C6 H12 N2 O4 S2
• Calculated formula: C6 H12 N2 O4 S2
• SMILES: [NH3+][C@@H](CSSC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
• Title of publication: The effect of pressure on the crystal structure of hexagonalL-cystine
• Authors of publication: Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.
• Journal of publication: Journal of Synchrotron Radiation
• Year of publication: 2005
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 598 - 607
• a: 5.3141 ± 0.0001 Å
• b: 5.3141 ± 0.0001 Å
• c: 54.291 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1327.75 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0538
• Diffraction radiation wavelength: 0.6774 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No