Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231298
Preview
| Coordinates | 2231298.cif |
|---|---|
| Structure factors | 2231298.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,6-Dimethyl-2-(naphthalen-1-yl)pyrimidine |
|---|---|
| Formula | C16 H14 N2 |
| Calculated formula | C16 H14 N2 |
| SMILES | c1(cccc2ccccc12)c1nc(cc(C)n1)C |
| Title of publication | 4,6-Dimethyl-2-(naphthalen-1-yl)pyrimidine |
| Authors of publication | Zhang, Xiao-Xue; Zhu, Deng-Yong; Hao, Xin-Qi; Dong, Xin-Ming; Song, Mao-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2109 |
| a | 14.9022 ± 0.0018 Å |
| b | 11.4756 ± 0.0014 Å |
| c | 15.9499 ± 0.0019 Å |
| α | 90° |
| β | 111.028 ± 0.001° |
| γ | 90° |
| Cell volume | 2546 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231298.cif 2231298.hkl |
| 201979 | 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. |
2231298.cif 2231298.hkl |
| 181234 | 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 2/23/12. |
2231298.cif 2231298.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. |
2231298.cif 2231298.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231298.cif 2231298.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. | 2231298.cif 2231298.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231298.cif 2231298.hkl |
| 27213 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231298 via cif-deposit CGI script. |
2231298.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.