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Information card for entry 2239036
Preview
| Coordinates | 2239036.cif |
|---|---|
| Structure factors | 2239036.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-1,6,7,12-Tetraazaperylene-κ^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] bis(hexafluoridophosphate) acetone disolvate |
|---|---|
| Formula | C42 H48 Cl2 F12 N4 O2 P2 Ru2 |
| Calculated formula | C42 H48 Cl2 F12 N4 O2 P2 Ru2 |
| SMILES | c1cc2cc[n]3c4c5c6c7[n](ccc6cc[n]5[Ru]5689%103([c]3([cH]%10[cH]9[c]8([cH]6[cH]53)C)C(C)C)Cl)[Ru]35689([c]%10([cH]8[cH]6[c]5([cH]3[cH]9%10)C)C(C)C)([n]1c7c24)Cl.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C |
| Title of publication | μ-1,6,7,12-Tetraazaperylene-κ^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] bis(hexafluoridophosphate) acetone disolvate |
| Authors of publication | Brietzke, Thomas; Kässler, Daniel; Kelling, Alexandra; Schilde, Uwe; Holdt, Hans-Jürgen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m39 - m40 |
| a | 8.6289 ± 0.0005 Å |
| b | 11.9346 ± 0.0007 Å |
| c | 12.7785 ± 0.0007 Å |
| α | 66.099 ± 0.004° |
| β | 83.536 ± 0.004° |
| γ | 77.572 ± 0.004° |
| Cell volume | 1174.45 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239036.cif 2239036.hkl |
| 181309 | 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 2/23/90. |
2239036.cif 2239036.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. |
2239036.cif 2239036.hkl |
| 104876 | 2014-03-11 | cif/ hkl/ Adding structures of 2239036 via cif-deposit CGI script. |
2239036.cif 2239036.hkl |
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