Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104440
Preview
| Coordinates | 4104440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 O4 |
|---|---|
| Calculated formula | C12 H10 O4 |
| SMILES | O=C(/C=C/c1cc(ccc1)/C=C/C(=O)O)O |
| Title of publication | Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the π-π Interactions |
| Authors of publication | Shi-Yao Yang; Panče Naumov; Shunichi Fukuzumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 7247 - 7249 |
| a | 3.876 ± 0.0016 Å |
| b | 22.776 ± 0.01 Å |
| c | 5.892 ± 0.003 Å |
| α | 90° |
| β | 91.571 ± 0.007° |
| γ | 90° |
| Cell volume | 519.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1782 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104440.cif |
| 178790 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44. |
4104440.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104440.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104440.cif |
| 29464 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104440 via cif-deposit CGI script. |
4104440.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.