Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229513
Preview
| Coordinates | 2229513.cif |
|---|---|
| Structure factors | 2229513.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-phenyl-2,3-dihydro-1,4-dioxatriphenylene |
|---|---|
| Chemical name | 2-Phenyl-2,3-dihydrophenanthro[9,10-<i>b</i>][1,4]dioxine |
| Formula | C22 H16 O2 |
| Calculated formula | C22 H16 O2 |
| SMILES | O1C(c2ccccc2)COc2c3ccccc3c3ccccc3c12 |
| Title of publication | 2-Phenyl-2,3-dihydrophenanthro[9,10-<i>b</i>][1,4]dioxine |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Wu, Dongdong; Zhang, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o572 |
| a | 12.1831 ± 0.0003 Å |
| b | 5.4674 ± 0.0001 Å |
| c | 24.6064 ± 0.0007 Å |
| α | 90° |
| β | 106.005 ± 0.002° |
| γ | 90° |
| Cell volume | 1575.5 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229513.cif 2229513.hkl |
| 181216 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229513.cif 2229513.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229513.cif 2229513.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229513.cif 2229513.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229513.cif 2229513.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229513.cif 2229513.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229513.cif 2229513.hkl |
| 17573 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229513 via cif-deposit CGI script. |
2229513.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.