Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030959
Preview
| Coordinates | 4030959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H32 Br2 Cl6 O8 |
|---|---|
| Calculated formula | C48 H32 Br2 Cl6 O8 |
| Title of publication | Synthesis, Photochemical Properties, and Cytotoxicities of 2H-Naphtho[1,2-b]pyran and Its Photodimers. |
| Authors of publication | Ota, Motohiro; Sasamori, Takahiro; Tokitoh, Norihiro; Onodera, Takefumi; Mizushina, Yoshiyuki; Kuramochi, Kouji; Tsubaki, Kazunori |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 5687 - 5695 |
| a | 11.7891 ± 0.0001 Å |
| b | 17.3916 ± 0.0002 Å |
| c | 17.8781 ± 0.0003 Å |
| α | 74.6642 ± 0.0006° |
| β | 74.5511 ± 0.0006° |
| γ | 87.2285 ± 0.0008° |
| Cell volume | 3406.36 ± 0.08 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1322 |
| Residual factor for significantly intense reflections | 0.0991 |
| Weighted residual factors for significantly intense reflections | 0.2467 |
| Weighted residual factors for all reflections included in the refinement | 0.2734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030959.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030959.cif |
| 140167 | 2015-07-05 | cif/ Updating files of 4030959, 4030960 Original log message: Adding full bibliography for 4030959--4030960.cif. |
4030959.cif |
| 136311 | 2015-05-13 | cif/ Adding structures of 4030959 via cif-deposit CGI script. |
4030959.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.