Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000083
Preview
| Coordinates | 8000083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H7 N O3 |
|---|---|
| Calculated formula | C10 H7 N O3 |
| SMILES | OC(=O)c1c([O-])ccc2ccc[nH+]c12 |
| Title of publication | A Genuine Intramolecular Proton Relay System Undergoing Excited-State Double Proton Transfer Reaction |
| Authors of publication | Tang, Kuo-Chun; Chen, Chyi-Lin; Chuang, Hsiao-Han; Chen, Jien-Lian; Chen, Yi-Ju; Lin, Yi-Chih; Shen, Jiun-Yi; Hu, Wei-Ping; Chou, Pi-Tai |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 24 |
| Pages of publication | 3063 |
| a | 5.2307 ± 0.0001 Å |
| b | 9.6701 ± 0.0002 Å |
| c | 15.5374 ± 0.0003 Å |
| α | 90° |
| β | 98.565 ± 0.002° |
| γ | 90° |
| Cell volume | 777.14 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000083.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000083.cif |
| 176728 | 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 8. |
8000083.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
8000083.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000083.cif |
| 35128 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 8000083 via cif-deposit CGI script. |
8000083.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.