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Information card for entry 1544766
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| Coordinates | 1544766.cif |
|---|---|
| Structure factors | 1544766.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189037 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544766 via cif-deposit CGI script. |
1544766.cif 1544766.hkl |
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