Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237650
Preview
| Coordinates | 2237650.cif |
|---|---|
| Structure factors | 2237650.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Amino-5-bromopyridinium 5-chloro-2-hydroxybenzoate |
|---|---|
| Formula | C12 H10 Br Cl N2 O3 |
| Calculated formula | C12 H10 Br Cl N2 O3 |
| SMILES | Brc1ccc([nH+]c1)N.Clc1ccc(O)c(c1)C(=O)[O-] |
| Title of publication | 2-Amino-5-bromopyridinium 5-chloro-2-hydroxybenzoate |
| Authors of publication | Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o537 - o538 |
| a | 8.9769 ± 0.0017 Å |
| b | 5.6601 ± 0.0012 Å |
| c | 12.753 ± 0.002 Å |
| α | 90° |
| β | 90.662 ± 0.005° |
| γ | 90° |
| Cell volume | 647.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237650.cif 2237650.hkl |
| 181298 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76. |
2237650.cif 2237650.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237650.cif 2237650.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237650.cif 2237650.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237650.cif 2237650.hkl |
| 85390 | 2013-05-07 | cif/ Adding structures of 2237650 via cif-deposit CGI script. |
2237650.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.