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Information card for entry 2241644
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| Coordinates | 2241644.cif |
|---|---|
| Structure factors | 2241644.hkl |
| Original IUCr paper | HTML |
| Chemical name | Acridine‒3-chlorothiophene-2-carboxylic acid (1/1) |
|---|---|
| Formula | C18 H12 Cl N O2 S |
| Calculated formula | C18 H12 Cl N O2 S |
| SMILES | Clc1c(scc1)C(=O)O.n1c2ccccc2cc2ccccc12 |
| Title of publication | Supramolecular interactions in a 1:1 co-crystal of acridine and 3-chlorothiophene-2-carboxylic acid |
| Authors of publication | Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 659 - 662 |
| a | 7.3371 ± 0.0004 Å |
| b | 8.3286 ± 0.0005 Å |
| c | 13.3819 ± 0.0008 Å |
| α | 107.577 ± 0.005° |
| β | 97.706 ± 0.005° |
| γ | 93.953 ± 0.005° |
| Cell volume | 767.32 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181995 (current) | 2016-04-09 | cif/ hkl/ Adding structures of 2241644 via cif-deposit CGI script. |
2241644.cif 2241644.hkl |
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Users of the data should acknowledge the original authors of the
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