Information card for entry 2200716

Structure parameters

• Common name: bis(β-Alanine) H+ nitrate
• Chemical name: β-Alanine β-alaninium nitrate
• Formula: C6 H15 N3 O7
• Calculated formula: C6 H15 N3 O7
• SMILES: N(=O)(=O)[O-].C(=O)(CC[NH3+])[O-].C(=O)(CC[NH3+])O
• Title of publication: Bis(β-alanine) hydrogen nitrate
• Authors of publication: B. Sridhar; N. Srinivasan; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1004 - o1006
• a: 19.791 ± 0.001 Å
• b: 5.322 ± 0.0003 Å
• c: 10.974 ± 0.001 Å
• α: 90°
• β: 113.923 ± 0.006°
• γ: 90°
• Cell volume: 1056.57 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes