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Information card for entry 4067992
Preview
| Coordinates | 4067992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H22 N2 O15 Ru6 |
|---|---|
| Calculated formula | C33 H22 N2 O15 Ru6 |
| SMILES | [C]1234=[CH]5[CH]6=[CH]7[C]89=[C]%101[N]1(c%11c(cccc%11)N8)[Ru]8%11%12(C#[O])(C#[O])C(=O)[Ru]%13%14%1518(C#[O])C(=O)[Ru]18%15(C#[O])(C#[O])C(=O)[Ru]35679%10%148(C#[O])[Ru]32%11%131(C#[O])(C#[O])C(=O)[Ru]4%123(C#[O])(C#[O])C#[O].CCCCCC |
| Title of publication | Reaction of [Ru3(CO)12] with Phenazine: Synthesis of C-Metalated Derivatives That Formally Arise from a C‒H Oxidative Addition or a Long-Distance C-to-N Prototropy |
| Authors of publication | Cabeza, Javier A.; García-Álvarez, Pablo; Pruneda, Vanessa |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 941 |
| a | 9.4598 ± 0.0001 Å |
| b | 14.672 ± 0.0001 Å |
| c | 27.4455 ± 0.0002 Å |
| α | 90° |
| β | 97.234 ± 0.001° |
| γ | 90° |
| Cell volume | 3778.95 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178570 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/79. |
4067992.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067992.cif |
| 38049 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4067990, 4067991, 4067992 via cif-deposit CGI script. |
4067992.cif |
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