Information card for entry 2005142

Structure parameters

• Common name: His-Tyr dihydrochloride dihydrate
• Chemical name: L-Histidyl-L-tyrosinium dichloride dihydrate
• Formula: C15 H24 Cl2 N4 O6
• Calculated formula: C15 H24 Cl2 N4 O6
• SMILES: [Cl-].[Cl-].O.O.[NH3+][C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1c[nH+]c[nH]1
• Title of publication: <small>L</small>-Histidyl-<small>L</small>-tyrosinium Dichloride Dihydrate, C~15~H~20~N~4~O~4~^2+^.2Cl^{-^}.2H~2~O
• Authors of publication: Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1845 - 1847
• a: 6.6813 ± 0.0004 Å
• b: 14.7787 ± 0.0009 Å
• c: 10.2608 ± 0.0009 Å
• α: 90°
• β: 96.29 ± 0.02°
• γ: 90°
• Cell volume: 1007.06 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No