Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018322
Preview
| Coordinates | 2018322.cif |
|---|---|
| Structure factors | 2018322.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,6-dichloro-9<i>H</i>-purine |
|---|---|
| Formula | C5 H2 Cl2 N4 |
| Calculated formula | C5 H2 Cl2 N4 |
| SMILES | n1c(Cl)nc2c(c1Cl)nc[nH]2 |
| Title of publication | Two tautomeric polymorphs of 2,6-dichloropurine |
| Authors of publication | García-Rubiño, M. Eugenia; Choquesillo-Lazarte, Duane; Núñez, M. C.; Campos, Joaquín M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o484 - o486 |
| a | 14.0867 ± 0.0012 Å |
| b | 9.4898 ± 0.0007 Å |
| c | 12.2656 ± 0.0009 Å |
| α | 90° |
| β | 115.381 ± 0.004° |
| γ | 90° |
| Cell volume | 1481.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018322.cif 2018322.hkl |
| 180852 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018322.cif 2018322.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018322.cif 2018322.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018322.cif 2018322.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. | 2018322.cif 2018322.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018322.cif 2018322.hkl |
| 31554 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018322, 2018323 via cif-deposit CGI script. |
2018322.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.