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Information card for entry 2238515
Preview
| Coordinates | 2238515.cif |
|---|---|
| Structure factors | 2238515.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1',4,5-Tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6',6'''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine] acetone monosolvate |
|---|---|
| Formula | C29 H28 N5 O5 P3 |
| Calculated formula | C29 H28 N5 O5 P3 |
| SMILES | P12(Oc3ccccc3c3ccccc3O1)=NP1(Oc3ccccc3c3ccccc3O1)=NP1(=N2)NCCN1.O=C(C)C |
| Title of publication | 1,1',4,5-Tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6',6'''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine] acetone monosolvate |
| Authors of publication | Fontenot, Krystal R.; Easson, Michael W.; Fronczek, Frank R.; Condon, Brian D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1491 - o1492 |
| a | 9.4901 ± 0.0009 Å |
| b | 22.9466 ± 0.0019 Å |
| c | 13.1776 ± 0.0013 Å |
| α | 90° |
| β | 97.978 ± 0.006° |
| γ | 90° |
| Cell volume | 2841.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| 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 all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238515.cif 2238515.hkl |
| 181307 | 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 2/23/85. |
2238515.cif 2238515.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. |
2238515.cif 2238515.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238515.cif 2238515.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238515.cif 2238515.hkl |
| 88652 | 2013-10-02 | cif/ Adding structures of 2238515 via cif-deposit CGI script. |
2238515.cif |
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Users of the data should acknowledge the original authors of the
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