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Information card for entry 4339786
Preview
| Coordinates | 4339786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N12 |
|---|---|
| Calculated formula | C18 H18 N12 |
| SMILES | n1ccccc1C(N)=NN=C(N)c1nnc(cc1)C(N)=NN=C(N)c1ncccc1 |
| Title of publication | Supramolecular self-assembled polynuclear complexes from tritopic, tetratopic, and pentatopic ligands: structural, magnetic and surface studies. |
| Authors of publication | Dey, Subrata K.; Abedin, Tareque S. M.; Dawe, Louise N.; Tandon, Santokh S.; Collins, Julie L.; Thompson, Laurence K.; Postnikov, Andrei V.; Alam, Mohammad S.; Müller, Paul |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 7767 - 7781 |
| a | 7.0375 ± 0.0009 Å |
| b | 27.752 ± 0.004 Å |
| c | 9.9941 ± 0.0014 Å |
| α | 90° |
| β | 97.328 ± 0.004° |
| γ | 90° |
| Cell volume | 1936 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339786.cif |
| 179500 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97. |
4339786.cif |
| 117536 | 2014-06-15 | cif/ Adding structures of 4339779, 4339780, 4339781, 4339782, 4339783, 4339784, 4339785, 4339786 via cif-deposit CGI script. |
4339786.cif |
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Users of the data should acknowledge the original authors of the
structural data.