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Information card for entry 7055639
Preview
| Coordinates | 7055639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-Carboxy-10-methylacridinium chloride dihydrate |
|---|---|
| Formula | C15 H16 Cl N O4 |
| Calculated formula | C15 H16 Cl N O4 |
| SMILES | c1cccc2[n+](c3ccccc3c(c12)C(=O)O)C.O.[Cl-].O |
| Title of publication | Structure, formation, thermodynamics and interactions in 9-carboxy-10-methylacridinium-based molecular systems |
| Authors of publication | Trzybiński, Damian; Zadykowicz, Beata; Wera, Michał; Serdiuk, Illia E.; Sieradzan, Andrzej; Sikorski, Artur; Storoniak, Piotr; Krzymiński, Karol |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7359 |
| a | 9.2602 ± 0.0006 Å |
| b | 7.3075 ± 0.0004 Å |
| c | 22.2069 ± 0.0012 Å |
| α | 90° |
| β | 93.583 ± 0.005° |
| γ | 90° |
| Cell volume | 1499.78 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1125 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055639.cif |
| 186461 | 2016-09-10 | cif/ Updating files of 7055639, 7055640, 7055641 Original log message: Adding full bibliography for 7055639--7055641.cif. |
7055639.cif |
| 183663 | 2016-06-17 | cif/ Adding structures of 7055639, 7055640, 7055641 via cif-deposit CGI script. |
7055639.cif |
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Users of the data should acknowledge the original authors of the
structural data.