Information card for entry 2236526

Structure parameters

• Common name: DL-tyrosinium chloride dihydrate
• Chemical name: DL-tyrosinium chloride dihydrate
• Formula: C9 H16 Cl N O5
• Calculated formula: C9 H16 Cl N O5
• SMILES: [Cl-].OC(=O)C([NH3+])Cc1ccc(O)cc1.O.O
• Title of publication: <small>DL</small>-Tyrosinium chloride dihydrate
• Authors of publication: Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3227 - o3228
• a: 5.333 ± 0.0002 Å
• b: 10.9634 ± 0.0005 Å
• c: 11.25 ± 0.0004 Å
• α: 113.642 ± 0.004°
• β: 94.359 ± 0.003°
• γ: 98.465 ± 0.003°
• Cell volume: 589.34 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes