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Information card for entry 4332558
Preview
| Coordinates | 4332558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 N5 O6 Zn |
|---|---|
| Calculated formula | C34 H33 N5 O6 Zn |
| SMILES | [Zn]123([O]=C(O1)c1ccc(N(C)C)cc1)([O]=C(O2)c1ccc(N(C)C)cc1)[n]1ccccc1c1[n]3cccc1.O=N(=O)c1ccccc1 |
| Title of publication | Self-Assembly of a Luminescent Zinc(II) Complex: a Supramolecular Host−Guest Fluorescence Signaling System for Selective Nitrobenzene Inclusion |
| Authors of publication | Das, Sanjib; Bharadwaj, Parimal K. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 14 |
| Pages of publication | 5257 - 5259 |
| a | 8.18 ± 0.005 Å |
| b | 27.217 ± 0.005 Å |
| c | 13.89 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 95.044 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 3080 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.08 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71069 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. |
4332558.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4332558.cif |
| 98386 | 2014-01-30 | cif/ Adding structures of 4332557, 4332558 via cif-deposit CGI script. |
4332558.cif |
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Users of the data should acknowledge the original authors of the
structural data.