Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501653
Preview
| Coordinates | 1501653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1,4-diaminoanthraquinone |
|---|---|
| Formula | C14 H10 N2 O2 |
| Calculated formula | C14 H10 N2 O2 |
| SMILES | O=C1c2ccccc2C(=O)c2c(N)ccc(N)c12 |
| Title of publication | TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes |
| Authors of publication | Jacquemin, Denis; Brémond, Eric; Planchat, Aurélien; Ciofini, Ilaria; Adamo, Carlo |
| Journal of publication | Journal of Chemical Theory and Computation |
| Year of publication | 2011 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1882 |
| a | 13.0342 ± 0.001 Å |
| b | 12.2529 ± 0.0012 Å |
| c | 13.7875 ± 0.0011 Å |
| α | 90° |
| β | 97.983 ± 0.009° |
| γ | 90° |
| Cell volume | 2180.6 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1372 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for significantly intense reflections | 2.02 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.93 |
| Diffraction radiation wavelength | 0.71069 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. |
1501653.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. |
1501653.cif |
| 120481 | 2014-07-16 | cif/1/50/16/ (saulius@koala.ibt.lt) Removing excess quotes and spaces from systematic cemical name in 1501653.cif. |
1501653.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501653.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501653.cif |
| 35010 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501653 via cif-deposit CGI script. |
1501653.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.