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Information card for entry 2106622
Preview
| Coordinates | 2106622.cif |
|---|---|
| Structure factors | 2106622.hkl |
| Original IUCr paper | HTML |
| Formula | C8 H10 Cl N O6 |
|---|---|
| Calculated formula | C8 H10 Cl N O6 |
| SMILES | Cl(=O)(=O)(=O)[O-].O=C(O)c1ccc(C[NH3+])cc1 |
| Title of publication | Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis |
| Authors of publication | Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 4.9634 ± 0.0004 Å |
| b | 12.9992 ± 0.0011 Å |
| c | 16.5405 ± 0.0017 Å |
| α | 75.125 ± 0.008° |
| β | 88.907 ± 0.007° |
| γ | 87.706 ± 0.006° |
| Cell volume | 1030.56 ± 0.16 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181880 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/66. |
2106622.cif 2106622.hkl |
| 152103 | 2015-07-16 | cif/ hkl/ Adding structures of 2106620, 2106621, 2106622 via cif-deposit CGI script. |
2106622.cif 2106622.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.