Information card for entry 2010380
| Chemical name |
31-phenyl-13,16,19,22,25-pentoxa-2,6,31-diazaphosphatetracyclo [24,4,0,1^2,6^,0^7,12^]hentriaconta-1(26),7,9,11,27,29-hexene-31-sulfide |
| Formula |
C29 H35 N2 O5 P S |
| Calculated formula |
C29 H35 N2 O5 P S |
| SMILES |
c12N3CCCN(c4ccccc4OCCOCCOCCOCCOc1cccc2)P3(=S)c1ccccc1 |
| Title of publication |
A Macrobicyclic Thiophosphonamide Polyether Ligand |
| Authors of publication |
Van Oostenryck, Luc; Tinant, Bernard; Declercq, Jean-Paul; Dutasta, Jean-Pierre |
| Journal of publication |
Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication |
1995 |
| Journal volume |
51 |
| Journal issue |
1 |
| Pages of publication |
80 - 84 |
| a |
12.674 ± 0.003 Å |
| b |
20.023 ± 0.004 Å |
| c |
11.494 ± 0.003 Å |
| α |
90° |
| β |
96.11 ± 0.02° |
| γ |
90° |
| Cell volume |
2900.3 ± 1.2 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
6 |
| 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 |
0.0671 |
| Residual factor for significantly intense reflections |
0.0487 |
| Weighted residual factors for all reflections |
0.1386 |
| Weighted residual factors for significantly intense reflections |
0.1306 |
| Goodness-of-fit parameter for all reflections |
1.061 |
| Goodness-of-fit parameter for significantly intense reflections |
1.176 |
| Diffraction radiation wavelength |
0.71069 Å |
| Diffraction radiation type |
MolybdenumKα |
| Duplicate of |
2003169 |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2010380.html
