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Information card for entry 4323780
Preview
| Coordinates | 4323780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H20 N2 O4 S2 |
|---|---|
| Calculated formula | C14 H20 N2 O4 S2 |
| SMILES | S1C(=C(SCCOCCOCCOCCOCC1)C#N)C#N |
| Title of publication | Dithiacrown Ether Substituted Porphyrazines: Synthesis, Single-Crystal Structure, and Control of Aggregation in Solution by Complexation of Transition-Metal Ions |
| Authors of publication | Cornelus F. van Nostrum; Franciscus B. G. Benneker; Hugo Brussaard; Huub Kooijman; Nora Veldman; Anthony L. Spek; Joop Schoonman; Martinus C. Feiters; Roeland J. M. Nolte |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1996 |
| Journal volume | 35 |
| Pages of publication | 959 - 969 |
| a | 10.931 ± 0.0013 Å |
| b | 19.383 ± 0.003 Å |
| c | 8.6976 ± 0.0014 Å |
| α | 90° |
| β | 108.898 ± 0.011° |
| γ | 90° |
| Cell volume | 1743.5 ± 0.5 Å3 |
| 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 significantly intense reflections | 0 |
| Weighted residual factors for all reflections | 0 |
| Goodness-of-fit parameter for all reflections | 0 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4323780.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4323780.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. |
4323780.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4323780.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4323780.cif |
| 24029 | 2011-08-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4323780 via cif-deposit CGI script. |
4323780.cif |
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Users of the data should acknowledge the original authors of the
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