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Information card for entry 7040354
Preview
Coordinates | 7040354.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H27 Cl N6 O11 Re2 S2 |
---|---|
Calculated formula | C23 H27 Cl N6 O11 Re2 S2 |
SMILES | [Re]1(Cl)(C#[O])(C#[O])(C#[O])[N]([N]2[Re](C#[O])(C#[O])(C#[O])([OH2])NC3N(C)C(=O)N(C)C(=O)C=3C=2)=Cc2[n]1cccc2.S(=O)(C)C.S(=O)(C)C |
Title of publication | A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear fac-Re(I)(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils. |
Authors of publication | Jiménez-Pulido, Sonia B; Illán-Cabeza, Nuria A; Hueso-Ureña, Francisco; Maldonado, Carmen R.; Sánchez-Sánchez, Purificación; Fernández-Liencres, M Paz; Fernández-Gómez, Manuel; Moreno-Carretero, Miguel N |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 38 |
Pages of publication | 15142 - 15154 |
a | 12.0852 ± 0.0017 Å |
b | 20.8164 ± 0.0005 Å |
c | 13.6738 ± 0.0015 Å |
α | 90° |
β | 112.846 ± 0.009° |
γ | 90° |
Cell volume | 3170.1 ± 0.6 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0981 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.1052 |
Weighted residual factors for all reflections included in the refinement | 0.1281 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7040354.html
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Users of the data should acknowledge the original authors of the
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