Information card for entry 1520679

Structure parameters

• Formula: C11 H18 N4 O6
• Calculated formula: C11 N4 O6
• SMILES: OC(=O)c1nc[nH]c1C(=O)O.O=C(O)[C@@H](N)CCCCN
• 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: 6.634 ± 0.002 Å
• b: 28.629 ± 0.007 Å
• c: 7.057 ± 0.002 Å
• α: 90°
• β: 97.53 ± 0.02°
• γ: 90°
• Cell volume: 1328.7 ± 0.6 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: 0.052
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No