Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501762
Preview
| Coordinates | 1501762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H14 N4 O4 |
|---|---|
| Calculated formula | C18 H14 N4 O4 |
| SMILES | O=N(=O)c1c(Nc2ccccc2)cc(Nc2ccccc2)c(c1)N(=O)=O |
| Title of publication | Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. |
| Authors of publication | Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 35 |
| Pages of publication | 10087 - 10096 |
| a | 7.865 ± 0.0002 Å |
| b | 9.6359 ± 0.0002 Å |
| c | 23.304 ± 0.0005 Å |
| α | 89.901 ± 0.001° |
| β | 88.777 ± 0.001° |
| γ | 70.877 ± 0.001° |
| Cell volume | 1668.26 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501762.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501762.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501762.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501762.cif |
| 35111 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501762 via cif-deposit CGI script. |
1501762.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.