Information card for entry 1544766

Structure parameters

• Chemical name: 2-Amino-5-bromopyridinium 2-phenoxyacetate
• Formula: C13 H13 Br N2 O3
• Calculated formula: C13 H13 Br N2 O3
• SMILES: Brc1ccc([nH+]c1)N.O(CC(=O)[O-])c1ccccc1
• Title of publication: 2-Amino-5-bromopyridinium 2-phenoxyacetate
• Authors of publication: Dhanabalan, Nallathambi; Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Santhanaraj, K. Joseph; Razak, Ibrahim Abdul
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161939
• a: 8.6944 ± 0.0001 Å
• b: 8.6944 ± 0.0001 Å
• c: 35.2843 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2667.23 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes