Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507752
Preview
| Coordinates | 4507752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2:1 cocrystal of Temozolomide and Isonicotinamide |
|---|---|
| Formula | C18 H18 N14 O5 |
| Calculated formula | C18 H18 N14 O5 |
| SMILES | n12c(nnn(c1=O)C)c(nc2)C(=O)N.n12c(nnn(c1=O)C)c(nc2)C(=O)N.O=C(c1ccncc1)N |
| Title of publication | Temozolomide Cocrystals with Carboxamide Coformers |
| Authors of publication | Sanphui, Palash; Babu, N. Jagadeesh; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2208 |
| a | 9.645 ± 0.003 Å |
| b | 10.609 ± 0.003 Å |
| c | 10.925 ± 0.003 Å |
| α | 87.125 ± 0.005° |
| β | 75.546 ± 0.004° |
| γ | 87.003 ± 0.004° |
| Cell volume | 1080.2 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507752.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507752.cif |
| 85663 | 2013-05-07 | cif/ Adding structures of 4507752 via cif-deposit CGI script. |
4507752.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.