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Information card for entry 7219127
Preview
| Coordinates | 7219127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 B2 N4 O6 |
|---|---|
| Calculated formula | C18 H20 B2 N4 O6 |
| SMILES | B(c1ccc(B(O)O)cc1)(O)O.c1(ccncc1)C(=O)N.c1cc(ccn1)C(=O)N |
| Title of publication | On molecular complexes derived from amino acids and nicotinamides in combination with boronic acids |
| Authors of publication | Hernández-Paredes, Javier; Olvera-Tapia, Ana L.; Arenas-García, Jenniffer I.; Höpfl, Herbert; Morales-Rojas, Hugo; Herrera-Ruiz, Dea; Gonzaga-Morales, Ana I.; Rodríguez-Fragoso, Lourdes |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5166 |
| a | 7.8693 ± 0.0013 Å |
| b | 5.1027 ± 0.0008 Å |
| c | 23.951 ± 0.004 Å |
| α | 90° |
| β | 90.465 ± 0.003° |
| γ | 90° |
| Cell volume | 961.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180522 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91. |
7219127.cif |
| 143456 | 2015-07-11 | cif/ Updating files of 7219125, 7219126, 7219127, 7219128, 7219129, 7219130, 7219131, 7219132 Original log message: Adding full bibliography for 7219125--7219132.cif. |
7219127.cif |
| 128861 | 2014-12-20 | cif/ Adding structures of 7219125, 7219126, 7219127, 7219128, 7219129, 7219130, 7219131, 7219132 via cif-deposit CGI script. |
7219127.cif |
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Users of the data should acknowledge the original authors of the
structural data.