Information card for entry 1520678

Structure parameters

• Formula: C11 H13 N5 O6
• Calculated formula: C11 N5 O6
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1[nH]c[nH+]c1.O=C([O-])c1[nH]c[nH+]c1C(=O)[O-]
• Title of publication: Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5- Imidazoledicarboxylic Acid (1:1)
• Authors of publication: Gorbitz, Carl Henrik; Husdal, Johanne
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1998
• Journal volume: 52
• Pages of publication: 218 - 226
• a: 8.921 ± 0.002 Å
• b: 6.656 ± 0.001 Å
• c: 12.04 ± 0.002 Å
• α: 90°
• β: 110.19 ± 0.01°
• γ: 90°
• Cell volume: 671 ± 0.2 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No