Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240062
Preview
| Coordinates | 2240062.cif |
|---|---|
| Structure factors | 2240062.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6,6'-Dimethyl-2<i>H</i>,2'<i>H</i>-3,4'-bichromene-2,2'-dione |
|---|---|
| Formula | C20 H14 O4 |
| Calculated formula | C20 H14 O4 |
| SMILES | o1c(=O)cc(c2cc(ccc12)C)c1cc2cc(ccc2oc1=O)C |
| Title of publication | Crystal structure of 6,6'-dimethyl-2<i>H</i>,2'<i>H</i>-3,4'-bichromene-2,2'-dione |
| Authors of publication | Pujar, Kiran K.; Kulkarni, Manohar V.; Anil Kumar, G. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 319 - 321 |
| a | 7.834 ± 0.001 Å |
| b | 8.0455 ± 0.0009 Å |
| c | 12.7952 ± 0.0015 Å |
| α | 79.492 ± 0.005° |
| β | 77.096 ± 0.004° |
| γ | 86.637 ± 0.005° |
| Cell volume | 772.78 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240062.cif 2240062.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240062.cif 2240062.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240062.cif 2240062.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240062.cif 2240062.hkl |
| 125274 | 2014-10-12 | cif/ hkl/ Adding structures of 2240062 via cif-deposit CGI script. |
2240062.cif 2240062.hkl |
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.