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Information card for entry 1513847
Preview
| Coordinates | 1513847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Gandelman-157 (Yuri) |
|---|---|
| Formula | C60 H61 F12 K N3 O13 P3 Pt S4 |
| Calculated formula | C60 H61 F12 K N3 O13 P3 Pt S4 |
| SMILES | [Pt]12([P](CC[n+]3n2[n+](c2c3CCCC2)CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[K+].O(CC)CC |
| Title of publication | Cation–cation bonding in nitrenium metal complexes |
| Authors of publication | Tulchinsky, Yuri; Kozuch, Sebastian; Saha, Prasenjit; Botoshansky, Mark; Shimon, Linda J. W.; Gandelman, Mark |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1305 |
| a | 13.778 ± 0.0003 Å |
| b | 14.772 ± 0.0003 Å |
| c | 17.476 ± 0.0004 Å |
| α | 84.622 ± 0.001° |
| β | 82.6 ± 0.001° |
| γ | 83.819 ± 0.001° |
| Cell volume | 3495.21 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513847.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513847.cif |
| 107088 | 2014-03-17 | cif/ Adding structures of 1513846, 1513847, 1513848, 1513849, 1513850 via cif-deposit CGI script. |
1513847.cif |
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