Information card for entry 2312724

Structure parameters

• Common name: L-Histidine monochloride monohydrate
• Formula: C6 H12 Cl N3 O3
• Calculated formula: C6 H12 Cl N3 O3
• SMILES: [Cl-].[O-]C(=O)[C@H]([NH3+])Cc1[nH]c[nH+]c1.O
• Title of publication: How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.
• Authors of publication: Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• a: 6.7936 ± 0.0003 Å
• b: 8.8294 ± 0.0004 Å
• c: 15.1621 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 909.47 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.3116
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No