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Information card for entry 2237803
Preview
| Coordinates | 2237803.cif |
|---|---|
| Structure factors | 2237803.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Methylpyridin-2-yl)-4',4',6',6'-tetrakis(pyrrolidin-1-yl)-1<i>H</i>,2<i>H</i>-spiro[naphtho[1,2-<i>e</i>][1,3,2]oxazaphosphinine-3,2'-[1,3,5,2,4,6]triazatriphosphinine] |
|---|---|
| Formula | C33 H46 N9 O P3 |
| Calculated formula | C33 H46 N9 O P3 |
| SMILES | P12(Oc3ccc4c(cccc4)c3CN2c2nccc(c2)C)=NP(=NP(=N1)(N1CCCC1)N1CCCC1)(N1CCCC1)N1CCCC1 |
| Title of publication | 2-(4-Methylpyridin-2-yl)-4',4',6',6'-tetrakis(pyrrolidin-1-yl)-1<i>H</i>,2<i>H</i>-spiro[naphtho[1,2-<i>e</i>][1,3,2]oxazaphosphinine-3,2'-[1,3,5,2,4,6]triazatriphosphinine] |
| Authors of publication | Işıklan, Muhammet; Sonkaya, Ömer; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o994 - o995 |
| a | 9.583 ± 0.0002 Å |
| b | 10.9142 ± 0.0002 Å |
| c | 16.8172 ± 0.0003 Å |
| α | 79.21 ± 0.002° |
| β | 84.542 ± 0.003° |
| γ | 74.193 ± 0.002° |
| Cell volume | 1660.68 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2237803.cif 2237803.hkl |
| 181300 | 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 2/23/78. |
2237803.cif 2237803.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. |
2237803.cif 2237803.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. |
2237803.cif 2237803.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237803.cif 2237803.hkl |
| 86467 | 2013-07-11 | cif/ Adding structures of 2237803 via cif-deposit CGI script. |
2237803.cif |
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Users of the data should acknowledge the original authors of the
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