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Information card for entry 4084832
Preview
| Coordinates | 4084832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H31 Cl2 F6 N5 P2 Ru |
|---|---|
| Calculated formula | C32 H31 Cl2 F6 N5 P2 Ru |
| SMILES | [Ru]12345([n]6c(NC(N)=[NH]5)[nH]c5ccccc65)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | Metal-Templated Hydrogen Bond Donors as “Organocatalysts” for Carbon‒Carbon Bond Forming Reactions: Syntheses, Structures, and Reactivities of 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes |
| Authors of publication | Scherer, Alexander; Mukherjee, Tathagata; Hampel, Frank; Gladysz, John A. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 23 |
| Pages of publication | 6709 |
| a | 9.4989 ± 0.0003 Å |
| b | 9.8968 ± 0.0003 Å |
| c | 18.207 ± 0.0006 Å |
| α | 81.189 ± 0.002° |
| β | 80.586 ± 0.002° |
| γ | 80.164 ± 0.002° |
| Cell volume | 1649.88 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178737 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/48. |
4084832.cif |
| 131492 | 2015-02-08 | cif/ Updating files of 4084832, 4084833 Original log message: Adding full bibliography for 4084832--4084833.cif. |
4084832.cif |
| 127754 | 2014-11-21 | cif/ Adding structures of 4084832, 4084833 via cif-deposit CGI script. |
4084832.cif |
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Users of the data should acknowledge the original authors of the
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