Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225570
Preview
| Coordinates | 2225570.cif |
|---|---|
| Structure factors | 2225570.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 12-(4-Methoxyphenyl)-10-phenyl-3,4,5,6,8,10- hexaazatricyclo[7.3.0.0^2,6^]dodeca-1(9),2,4,7,11-pentaene |
|---|---|
| Formula | C19 H14 N6 O |
| Calculated formula | C19 H14 N6 O |
| SMILES | O(c1ccc(c2c3c4n(nnn4)cnc3n(c2)c2ccccc2)cc1)C |
| Title of publication | 12-(4-Methoxyphenyl)-10-phenyl-3,4,5,6,8,10-hexaazatricyclo[7.3.0.0^2,6^]dodeca-1(9),2,4,7,11-pentaene |
| Authors of publication | Jotani, Mukesh M.; Shah, Rina D.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o805 |
| a | 9.3537 ± 0.0007 Å |
| b | 23.6045 ± 0.0019 Å |
| c | 7.1543 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1579.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225570.cif 2225570.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225570.cif 2225570.hkl |
| 181176 | 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 2/22/55. |
2225570.cif 2225570.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. |
2225570.cif 2225570.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225570.cif 2225570.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. | 2225570.cif 2225570.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225570.cif 2225570.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225570.cif 2225570.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225570.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.