Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226426
Preview
| Coordinates | 2226426.cif |
|---|---|
| Structure factors | 2226426.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,9-Bis(2,4-dichlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
|---|---|
| Formula | C19 H16 Cl4 O4 |
| Calculated formula | C19 H16 Cl4 O4 |
| SMILES | Clc1ccc(c(c1)Cl)[C@@H]1OC[C@]2(CO1)CO[C@@H](OC2)c1ccc(cc1Cl)Cl.Clc1ccc(c(c1)Cl)[C@H]1OC[C@@]2(CO1)CO[C@H](OC2)c1ccc(cc1Cl)Cl |
| Title of publication | 3,9-Bis(2,4-dichlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
| Authors of publication | Li, Zhengyi; Tang, Qiuzheng; Wu, Kang; Yu, Shuling; Sun, Xiaoqiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1864 |
| a | 14.365 ± 0.002 Å |
| b | 5.7397 ± 0.0009 Å |
| c | 11.7464 ± 0.0019 Å |
| α | 90° |
| β | 93.275 ± 0.003° |
| γ | 90° |
| Cell volume | 966.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181185 (current) | 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 2/22/64. |
2226426.cif 2226426.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. |
2226426.cif 2226426.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226426.cif 2226426.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. | 2226426.cif 2226426.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226426.cif 2226426.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226426.cif 2226426.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226426.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.