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Information card for entry 4314816
Preview
| Coordinates | 4314816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 N5 O3 |
|---|---|
| Calculated formula | C17 H11 N5 O3 |
| SMILES | n1(c[n+](cc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N.N(=O)(=O)[O-] |
| Title of publication | Synthesis of a Zinc(II) Imidazolium Dicarboxylate Ligand Metal-Organic Framework (MOF): a Potential Precursor to MOF-Tethered N-Heterocyclic Carbene Compounds |
| Authors of publication | Rachel S. Crees; Marcus L. Cole; Lyall R. Hanton; Christopher J. Sumby |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1712 - 1719 |
| a | 9.0944 ± 0.0009 Å |
| b | 12.7988 ± 0.0013 Å |
| c | 14.6289 ± 0.0014 Å |
| α | 109.386 ± 0.006° |
| β | 100.961 ± 0.006° |
| γ | 97.844 ± 0.006° |
| Cell volume | 1539.9 ± 0.3 Å3 |
| Cell temperature | 363 ± 2 K |
| Ambient diffraction temperature | 363 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179228 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48. |
4314816.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314816.cif |
| 51351 | 2012-04-05 | smi/4 Adding SMILES with fixed apparent N-centred radicals. Almost 40000 SMILES available! |
4314816.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314816.cif |
| 7959 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4314816 via cif-deposit CGI script. |
4314816.cif |
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Users of the data should acknowledge the original authors of the
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