Information card for entry 2022027

Structure parameters

• Formula: C6 H18 Cl2 N2 O4
• Calculated formula: C6 H18 Cl2 N2 O4
• SMILES: [Cl-].[Cl-].OC(=O)[C@@H]([NH3+])CC[C@@H](O)C[NH3+].O
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 5.4491 ± 0.0003 Å
• b: 7.3962 ± 0.0004 Å
• c: 8.1337 ± 0.0004 Å
• α: 79.382 ± 0.004°
• β: 73.191 ± 0.005°
• γ: 69.544 ± 0.005°
• Cell volume: 292.75 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0353
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No