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Information card for entry 1544766
Preview
Coordinates | 1544766.cif |
---|---|
Structure factors | 1544766.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Amino-5-bromopyridinium 2-phenoxyacetate |
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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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Users of the data should acknowledge the original authors of the
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