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Information card for entry 4072246
Preview
| Coordinates | 4072246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 N8 O Ru |
|---|---|
| Calculated formula | C27 H22 N8 O Ru |
| SMILES | [Ru]123(Nc4c(cccc4)N1)(n1c4c(nc1c1[n]3c(c3n2c2c(n3)cccc2)ccc1)cccc4)[N]#CC.O |
| Title of publication | Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium Complex byp-Phenylenediamine or Hydroquinone |
| Authors of publication | Singh, Amardeep; Pramanik, Avijit; Das, Gopal; Mondal, Biplab |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6403 |
| a | 9.0095 ± 0.0006 Å |
| b | 16.9233 ± 0.0012 Å |
| c | 16.3307 ± 0.0012 Å |
| α | 90° |
| β | 100.047 ± 0.002° |
| γ | 90° |
| Cell volume | 2451.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.2129 |
| Weighted residual factors for all reflections included in the refinement | 0.2268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4072246.cif |
| 178611 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/22. |
4072246.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072246.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072246.cif |
| 44304 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072246 via cif-deposit CGI script. |
4072246.cif |
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Users of the data should acknowledge the original authors of the
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