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Information card for entry 7219856
Preview
| Coordinates | 7219856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N4 O4 |
|---|---|
| Calculated formula | C17 H18 N4 O4 |
| SMILES | c1cc(ccn1)/C=N/N=C/c1ccncc1.C(=O)(CCCC(=O)O)O |
| Title of publication | Effect of π‒π stacking interactions on the emission properties of cadmium metal‒organic frameworks based on 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene |
| Authors of publication | Calahorro, Antonio J.; San Sebastián, Eider; Salinas-Castillo, Alfonso; Seco, Jose M.; Mendicute-Fierro, Claudio; Fernández, Belén; Rodríguez-Diéguez, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 3659 |
| a | 40.33 ± 0.09 Å |
| b | 4.629 ± 0.013 Å |
| c | 20.38 ± 0.05 Å |
| α | 90° |
| β | 117.5 ± 0.03° |
| γ | 90° |
| Cell volume | 3375 ± 15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1474 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180529 (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 7/21/98. |
7219856.cif |
| 138560 | 2015-06-07 | cif/ Updating files of 7219850, 7219851, 7219852, 7219853, 7219854, 7219855, 7219856 Original log message: Adding full bibliography for 7219850--7219856.cif. |
7219856.cif |
| 133852 | 2015-03-12 | cif/ Adding structures of 7219850, 7219851, 7219852, 7219853, 7219854, 7219855, 7219856 via cif-deposit CGI script. |
7219856.cif |
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Users of the data should acknowledge the original authors of the
structural data.