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Information card for entry 7247837
Preview
Coordinates | 7247837.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H34 N6 O6 |
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Calculated formula | C25 H34 N6 O6 |
SMILES | c1(ccncc1)C(=O)N/N=C(C)/C.c1(ccncc1)C(=O)N/N=C(\C)C.C(=O)(CCCCCC(=O)O)O |
Title of publication | The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative |
Authors of publication | Scheepers, Matthew C.; Lemmerer, Andreas |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 3 |
Pages of publication | 268 - 276 |
a | 47.13 ± 0.004 Å |
b | 5.0755 ± 0.0004 Å |
c | 23.567 ± 0.002 Å |
α | 90° |
β | 111.352 ± 0.002° |
γ | 90° |
Cell volume | 5250.5 ± 0.8 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1011 |
Residual factor for significantly intense reflections | 0.0829 |
Weighted residual factors for significantly intense reflections | 0.1916 |
Weighted residual factors for all reflections included in the refinement | 0.1988 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
289458 (current) | 2024-02-04 | cif/ Updating files of 7247836, 7247837, 7247838, 7247839, 7247840 Original log message: Adding full bibliography for 7247836--7247840.cif. |
7247837.cif |
288103 | 2023-12-07 | cif/ Adding structures of 7247836, 7247837, 7247838, 7247839, 7247840 via cif-deposit CGI script. |
7247837.cif |
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Users of the data should acknowledge the original authors of the
structural data.