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Information card for entry 7246529
Preview
| Coordinates | 7246529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H21 N3 O3 S |
|---|---|
| Calculated formula | C19 H21 N3 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(N)cc1.n1ccc(cc1)CCCc1cc[nH+]cc1 |
| Title of publication | A high Z′ structure of an organic salt with unusually high phase stability, nanoindentation, and mechano and vapo-fluorochromism |
| Authors of publication | Ahmad, Ishtiyaq; Ganie, Arshid A.; Ahmad, Shamim; Ahangar, Aadil A.; Reddy, C. Malla; Dar, Aijaz A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 21 |
| Pages of publication | 3164 - 3170 |
| a | 17.0057 ± 0.0019 Å |
| b | 47.058 ± 0.004 Å |
| c | 35.948 ± 0.004 Å |
| α | 90° |
| β | 96.993 ± 0.004° |
| γ | 90° |
| Cell volume | 28554 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284273 (current) | 2023-06-05 | cif/ Updating files of 7246529 Original log message: Adding full bibliography for 7246529.cif. |
7246529.cif |
| 282124 | 2023-03-30 | cif/ Adding structures of 7246529 via cif-deposit CGI script. |
7246529.cif |
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Users of the data should acknowledge the original authors of the
structural data.