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Information card for entry 1501760
Preview
| Coordinates | 1501760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H14 N4 O4 |
|---|---|
| Calculated formula | C18 H14 N4 O4 |
| SMILES | c1(N(=O)=O)c(Nc2ccccc2)cc(Nc2ccccc2)c(N(=O)=O)c1 |
| 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 | 10.9187 ± 0.0003 Å |
| b | 10.9859 ± 0.0003 Å |
| c | 14.7065 ± 0.0004 Å |
| α | 90° |
| β | 109.838 ± 0.002° |
| γ | 90° |
| Cell volume | 1659.38 ± 0.08 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1501760.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. |
1501760.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501760.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501760.cif |
| 35109 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501760 via cif-deposit CGI script. |
1501760.cif |
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Users of the data should acknowledge the original authors of the
structural data.