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Information card for entry 2238289
Preview
| Coordinates | 2238289.cif |
|---|---|
| Structure factors | 2238289.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cadmium–18-crown-6 (1/1) |
|---|---|
| Formula | C56 H54 Cd N4 O7 |
| Calculated formula | C56 H54 Cd N4 O7 |
| SMILES | [Cd]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[OH2].O1CCOCCOCCOCCOCCOCC1 |
| Title of publication | Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cadmium(II)–18-crown-6 (1/1) |
| Authors of publication | Toumi, Hamza; Belghith, Yassine; Daran, Jean-Claude; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | m354 - m355 |
| a | 17.1956 ± 0.0002 Å |
| b | 17.0918 ± 0.0002 Å |
| c | 17.3903 ± 0.0002 Å |
| α | 90° |
| β | 106.416 ± 0.001° |
| γ | 90° |
| Cell volume | 4902.72 ± 0.1 Å3 |
| Cell temperature | 173 ± 0.14 K |
| Ambient diffraction temperature | 173 ± 0.14 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238289.cif 2238289.hkl |
| 181304 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238289.cif 2238289.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238289.cif 2238289.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238289.cif 2238289.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238289.cif 2238289.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238289.cif 2238289.hkl |
| 87552 | 2013-08-27 | cif/ Adding structures of 2238289 via cif-deposit CGI script. |
2238289.cif |
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Users of the data should acknowledge the original authors of the
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