Information card for entry 2202947

Structure parameters

• Chemical name: L-Histidinium hemihydrochloride tartrate tartaric acid dihydrate
• Formula: C14 H25.5 Cl0.5 N3 O16
• Calculated formula: C14 H25 Cl0.5 N3 O16
• SMILES: [Cl-].O.O.O=C([O-])[C@@H]([NH3+])Cc1[nH+]c[nH]c1.OC(=O)[C@H](O)[C@@H](O)C(=O)O.OC(=O)[C@H](O)[C@@H](O)C(=O)[O-]
• Title of publication: <small>L</small>-Histidinium hemihydrochloride tartrate tartaric acid dihydrate
• Authors of publication: K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o955 - o958
• a: 35.857 ± 0.006 Å
• b: 7.4806 ± 0.0008 Å
• c: 7.6783 ± 0.0012 Å
• α: 90°
• β: 93.192 ± 0.018°
• γ: 90°
• Cell volume: 2056.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes