Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229589
Preview
| Coordinates | 2229589.cif |
|---|---|
| Structure factors | 2229589.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-2,4,6-triiodoisophthalic acid‒4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide‒water (1/1/1) |
|---|---|
| Formula | C18 H14 I3 N3 O7 |
| Calculated formula | C18 H14 I3 N3 O7 |
| SMILES | Ic1c(C(=O)O)c(I)c(N)c(I)c1C(=O)O.O=n1ccc(cc1)c1ccn(=O)cc1.O |
| Title of publication | 5-Amino-2,4,6-triiodoisophthalic acid‒4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide‒water (1/1/1) |
| Authors of publication | Zhang, Kou-Lin; Zhang, Jin-Bo; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o793 |
| a | 7.5 ± 0.0002 Å |
| b | 17.0808 ± 0.0004 Å |
| c | 16.523 ± 0.003 Å |
| α | 90° |
| β | 94.349 ± 0.002° |
| γ | 90° |
| Cell volume | 2110.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181216 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229589.cif 2229589.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229589.cif 2229589.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229589.cif 2229589.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229589.cif 2229589.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229589.cif 2229589.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229589.cif 2229589.hkl |
| 19045 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229589 via cif-deposit CGI script. |
2229589.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.