Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510878
Preview
| Coordinates | 4510878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H24 N4 O10 |
|---|---|
| Calculated formula | C22 H24 N4 O10 |
| SMILES | N(=O)(=O)c1ccc(cc1)C(=O)O.N(=O)(=O)c1ccc(cc1)C(=O)O.O=C1CCCN1[C@@H](CC)C(=O)N |
| Title of publication | Does Chirality Influence the Tendency toward Cocrystal Formation? |
| Authors of publication | George, Fanny; Tumanov, Nikolay; Norberg, Bernadette; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2880 |
| a | 7.0988 ± 0.0009 Å |
| b | 7.3613 ± 0.001 Å |
| c | 12.1428 ± 0.0013 Å |
| α | 77.496 ± 0.01° |
| β | 88.25 ± 0.01° |
| γ | 74.232 ± 0.012° |
| Cell volume | 595.91 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1614 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179655 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510878.cif |
| 119067 | 2014-07-05 | cif/ Updating files of 4510871, 4510872, 4510873, 4510874, 4510875, 4510876, 4510877, 4510878, 4510879, 4510880 Original log message: Adding full bibliography for 4510871--4510880.cif. |
4510878.cif |
| 113790 | 2014-05-15 | cif/ Adding structures of 4510871, 4510872, 4510873, 4510874, 4510875, 4510876, 4510877, 4510878, 4510879, 4510880 via cif-deposit CGI script. |
4510878.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.