Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231609
Preview
| Coordinates | 2231609.cif |
|---|---|
| Structure factors | 2231609.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,5-Dimethyl-1<i>H</i>-pyrazole‒2-hydroxy-5-(phenyldiazenyl)benzoic acid (1/1) |
|---|---|
| Formula | C18 H18 N4 O3 |
| Calculated formula | C18 H18 N4 O3 |
| SMILES | [nH]1nc(cc1C)C.N(=Nc1ccccc1)c1ccc(O)c(C(=O)O)c1 |
| Title of publication | 3,5-Dimethyl-1<i>H</i>-pyrazole‒2-hydroxy-5-(phenyldiazenyl)benzoic acid (1/1) |
| Authors of publication | Xu, Yichao; Jin, Shouwen; Zhu, Jianlong; Liu, Ying-Jia; Shi, Chuan-Chuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2528 |
| a | 11.4871 ± 0.0011 Å |
| b | 12.4746 ± 0.0013 Å |
| c | 13.2235 ± 0.0016 Å |
| α | 86.65 ± 0.002° |
| β | 67.54 ± 0.001° |
| γ | 77.715 ± 0.001° |
| Cell volume | 1710.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1412 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
2231609.cif 2231609.hkl |
| 181238 | 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 2/23/16. |
2231609.cif 2231609.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. |
2231609.cif 2231609.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231609.cif 2231609.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. | 2231609.cif 2231609.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231609.cif 2231609.hkl |
| 27739 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231609 via cif-deposit CGI script. |
2231609.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.