Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7209082
Preview
Coordinates | 7209082.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Hydrate of 1:1 cocrystal of Temozolomide and Formic acid |
---|---|
Chemical name | Hydrate of 1:1 cocrystal of Temozolomide and Formic acid |
Formula | C13 H16 N12 O7 |
Calculated formula | C13 H16 N12 O7 |
SMILES | O=C(N)c1ncn2c1nnn(c2=O)C.O=CO.O |
Title of publication | Temozolomide hydrochloride dihydrate |
Authors of publication | Babu, N. Jagadeesh; Sanphui, Palash; Nath, Naba K.; Khandavilli, U. B. Rao; Nangia, Ashwini |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 4 |
Pages of publication | 666 |
a | 8.173 ± 0.012 Å |
b | 11.626 ± 0.017 Å |
c | 11.735 ± 0.017 Å |
α | 64.73 ± 0.02° |
β | 74.09 ± 0.03° |
γ | 89.31 ± 0.03° |
Cell volume | 963 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.118 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1247 |
Weighted residual factors for all reflections included in the refinement | 0.1475 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7209082.html
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.