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Information card for entry 1515212
Preview
| Coordinates | 1515212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H55 N5 O12 Pd2 |
|---|---|
| Calculated formula | C50 H55 N5 O12 Pd2 |
| SMILES | c1cc2cc(c(cc2c2Cc3c(cc(c(c3)OC)OC)[Pd]3([n]12)[O]=C(C)O[Pd]1(c2c(Cc4c5c(cc[n]14)cc(c(c5)OC)OC)cc(c(c2)OC)OC)[O]=C(C)O3)OC)OC.C(#N)C.C(#N)C.C(#N)C |
| Title of publication | On the appearance of nitrite anion in [PdX(OAc)L2] and [Pd(X)(C^N)L] syntheses (X = OAc or NO2): photocrystallographic identification of metastable Pd(η1-ONO)(C^N)PPh3 |
| Authors of publication | Bajwa, Somia E.; Storr, Thomas E.; Hatcher, Lauren E.; Williams, Thomas J.; Baumann, Christoph G.; Whitwood, Adrian C.; Allan, David R.; Teat, Simon J.; Raithby, Paul R.; Fairlamb, Ian J. S. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 1656 |
| a | 11.125 ± 0.0017 Å |
| b | 15.392 ± 0.002 Å |
| c | 15.758 ± 0.002 Å |
| α | 74.695 ± 0.003° |
| β | 77.903 ± 0.003° |
| γ | 70.463 ± 0.003° |
| Cell volume | 2430.9 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515212.cif |
| 110900 | 2014-04-20 | cif/ Adding structures of 1515205, 1515206, 1515207, 1515208, 1515209, 1515210, 1515211, 1515212, 1515213, 1515214, 1515215 via cif-deposit CGI script. |
1515212.cif |
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Users of the data should acknowledge the original authors of the
structural data.