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Information card for entry 2241571
Preview
| Coordinates | 2241571.cif |
|---|---|
| Structure factors | 2241571.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Aza-8-azoniabicyclo[5.4.0]undec-7-ene 4-aminobenzoate |
|---|---|
| Formula | C16 H23 N3 O2 |
| Calculated formula | C16 H23 N3 O2 |
| SMILES | N12CCCCCC1=[NH+]CCC2.[O-]C(=O)c1ccc(N)cc1 |
| Title of publication | Crystal structures of three anhydrous salts of the Lewis base 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) with the ring-substituted benzoic acid analogues 4-aminobenzoic acid, 3,5-dinitrobenzoic acid and 3,5-dinitrosalicylic acid |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 382 - 386 |
| a | 8.0986 ± 0.0004 Å |
| b | 12.9213 ± 0.0006 Å |
| c | 13.7344 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1437.23 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241571.cif 2241571.hkl |
| 176804 | 2016-02-21 | cif/ hkl/ Adding structures of 2241571, 2241572, 2241573 via cif-deposit CGI script. |
2241571.cif 2241571.hkl |
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Users of the data should acknowledge the original authors of the
structural data.