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Information card for entry 7018920
Preview
| Coordinates | 7018920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H50 N4 P2 S4 |
|---|---|
| Calculated formula | C61 H50 N4 P2 S4 |
| SMILES | C1(=S)N(C(=CN1c1ccccc1)P(c1ccccc1)(c1ccccc1)=S)c1ccccc1.C1(=S)N(C(=CN1c1ccccc1)P(c1ccccc1)(c1ccccc1)=S)c1ccccc1.c1(ccccc1)C |
| Title of publication | Synthesis, structure and reactivity of 4-phosphanylated 1,3-dialkyl-imidazole-2-thiones. |
| Authors of publication | Sauerbrey, Susanne; Majhi, Paresh Kumar; Schnakenburg, Gregor; Arduengo Iii, Anthony J.; Streubel, Rainer |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 17 |
| Pages of publication | 5368 - 5376 |
| a | 11.4324 ± 0.0004 Å |
| b | 13.1652 ± 0.0005 Å |
| c | 17.5344 ± 0.0006 Å |
| α | 92.807 ± 0.003° |
| β | 90.312 ± 0.002° |
| γ | 99.283 ± 0.002° |
| Cell volume | 2601.17 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179893 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89. |
7018920.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018920.cif |
| 55995 | 2012-05-08 | cif/ Adding structures of 7018916, 7018917, 7018918, 7018919, 7018920, 7018921, 7018922 via cif-deposit CGI script. |
7018920.cif |
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Users of the data should acknowledge the original authors of the
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