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Information card for entry 2106621
Preview
| Coordinates | 2106621.cif |
|---|---|
| Structure factors | 2106621.hkl |
| Original IUCr paper | HTML |
| Formula | C8 H10 N2 O5 |
|---|---|
| Calculated formula | C8 H10 N2 O5 |
| SMILES | O=N(=O)[O-].c1(ccc(cc1)C[NH3+])C(=O)O |
| 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 | 13.3114 ± 0.001 Å |
| b | 6.0032 ± 0.0004 Å |
| c | 24.1094 ± 0.0015 Å |
| α | 90° |
| β | 101.854 ± 0.005° |
| γ | 90° |
| Cell volume | 1885.5 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
2106621.cif 2106621.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2106621.cif 2106621.hkl |
| 152103 | 2015-07-16 | cif/ hkl/ Adding structures of 2106620, 2106621, 2106622 via cif-deposit CGI script. |
2106621.cif 2106621.hkl |
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Users of the data should acknowledge the original authors of the
structural data.