Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7200112
Preview
| Coordinates | 7200112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | ? |
|---|---|
| Calculated formula | C8 H14 N2 O6 |
| Title of publication | Predicting spontaneous racemate resolution using recent developments in crystal structure prediction |
| Authors of publication | Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2391 - 2399 |
| a | 7.593325 Å |
| b | 7.712638 Å |
| c | 4.803786 Å |
| α | 90° |
| β | 105.663° |
| γ | 90° |
| Cell volume | 270.885 Å3 |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Method of determination | theoretical |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180332 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/01. |
7200112.cif |
| 175455 | 2016-02-03 | cif/7/20/ Correcting apparently incorrect bibliography for structures 7200000--7200142. Marking structures as theoretical predictions according to the original publication. |
7200112.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200112.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200112.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200112.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.