Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235946
Preview
| Coordinates | 2235946.cif |
|---|---|
| Structure factors | 2235946.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-[4-(Diphenylamino)phenyl]quinoline 1-oxide |
|---|---|
| Formula | C27 H20 N2 O |
| Calculated formula | C27 H20 N2 O |
| SMILES | O=n1c2c(cc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)ccc1 |
| Title of publication | 6-[4-(Diphenylamino)phenyl]quinoline 1-oxide |
| Authors of publication | Wang, Li-Zhi; Chi, Yun; Li, Xiang-Xiang; Guan, Jian-Ning |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2543 |
| a | 16.774 ± 0.003 Å |
| b | 9.613 ± 0.0019 Å |
| c | 13.253 ± 0.003 Å |
| α | 90° |
| β | 107.05 ± 0.03° |
| γ | 90° |
| Cell volume | 2043.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1026 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2235946.cif 2235946.hkl |
| 181281 | 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 2/23/59. |
2235946.cif 2235946.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. |
2235946.cif 2235946.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235946.cif 2235946.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. | 2235946.cif 2235946.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235946.cif 2235946.hkl |
| 66029 | 2012-09-06 | cif/ Adding structures of 2235946 via cif-deposit CGI script. |
2235946.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.