Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233054
Preview
| Coordinates | 2233054.cif |
|---|---|
| Structure factors | 2233054.hkl |
| Original IUCr paper | HTML |
| Common name | 1,4,8,9-tetraazatriphenylene-2,3-dicarbonitrile |
|---|---|
| Chemical name | pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile |
| Formula | C16 H6 N6 |
| Calculated formula | C16 H6 N6 |
| SMILES | N#Cc1nc2c(nc1C#N)c1cccnc1c1c2cccn1 |
| Title of publication | An orthorhombic polymorph of pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile |
| Authors of publication | Yang, Wei; Qiu, Qi-Ming; Zhou, Li-Li; Jin, Qiong-Hua; Zhang, Cun-Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3250 - o3251 |
| a | 14.1055 ± 0.0013 Å |
| b | 16.3331 ± 0.0014 Å |
| c | 5.2694 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1214 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| 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 |
|---|---|---|---|
| 181252 (current) | 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 2/23/30. |
2233054.cif 2233054.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. |
2233054.cif 2233054.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233054.cif 2233054.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. | 2233054.cif 2233054.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233054.cif 2233054.hkl |
| 31949 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233054 via cif-deposit CGI script. |
2233054.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.