Information card for entry 2103323

Structure parameters

• Common name: L-Histidine-Malonicacid-complex
• Formula: C18 H26 N6 O12
• Calculated formula: C9 H13 N3 O6
• SMILES: [NH3+][C@H](C(=O)[O-])Cc1[nH]c[nH+]c1.OC(=O)CC(=O)[O-]
• Title of publication: X-ray studies on crystalline complexes involving amino acids and peptides. XXXIX. Crystal structures of malonic acid complexes of <small>DL</small>- and <small>L</small>-histidine. Preservation of aggregation pattern on reversal of chirality
• Authors of publication: Saraswathi, N.T.; Vijayan, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 734 - 739
• a: 5.3287 ± 0.0015 Å
• b: 25.534 ± 0.003 Å
• c: 8.2421 ± 0.0015 Å
• α: 90°
• β: 97 ± 0.02°
• γ: 90°
• Cell volume: 1113.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes