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Information card for entry 4507754
Preview
| Coordinates | 4507754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2:1 cocrystal of Temozolomide and 4-hydroxybenzamide |
|---|---|
| Formula | C19 H19 N13 O6 |
| Calculated formula | C19 H19 N13 O6 |
| SMILES | O=C(N)c1ncn2c(=O)n(nnc12)C.NC(=O)c1ncn2c1nnn(c2=O)C.Oc1ccc(cc1)C(=O)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 | 9.834 ± 0.003 Å |
| b | 10.797 ± 0.003 Å |
| c | 11.809 ± 0.003 Å |
| α | 107.047 ± 0.004° |
| β | 101.419 ± 0.004° |
| γ | 101.835 ± 0.004° |
| Cell volume | 1127.8 ± 0.5 Å3 |
| Cell temperature | 298 ± 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4507754.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. |
4507754.cif |
| 85665 | 2013-05-07 | cif/ Adding structures of 4507754 via cif-deposit CGI script. |
4507754.cif |
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Users of the data should acknowledge the original authors of the
structural data.