Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118492
Preview
| Coordinates | 7118492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H12 O4 |
|---|---|
| Calculated formula | C18 H12 O4 |
| SMILES | o1c(C(=C(c2occc2)c2occc2)c2occc2)ccc1 |
| Title of publication | The synthesis and characterization of the meso-meso linked antiaromatic tetraoxa isophlorin dimer. |
| Authors of publication | Reddy, Baddigam Kiran; Gadekar, Santosh C.; Anand, Venkataramanarao G. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 14 |
| Pages of publication | 3007 - 3009 |
| a | 21.876 ± 0.003 Å |
| b | 22.174 ± 0.003 Å |
| c | 15.3753 ± 0.0018 Å |
| α | 90° |
| β | 130.23 ± 0.004° |
| γ | 90° |
| Cell volume | 5694 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118492.cif |
| 177693 | 2016-03-05 | cif/ Updating files of 7118492, 7118493, 7118494 Original log message: Adding full bibliography for 7118492--7118494.cif. |
7118492.cif |
| 174592 | 2016-01-20 | cif/ Adding structures of 7118492, 7118493, 7118494 via cif-deposit CGI script. |
7118492.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.