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Information card for entry 1502454
Preview
Coordinates | 1502454.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H60 Cl4 N8 Pd2 S12 |
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Calculated formula | C59 H58 Cl2 N8 Pd2 S12 |
SMILES | [Pd]123n4c5C=[N]3c3c([N]6[Pd]78n9c(C=[N]8c8c([N]2=Cc2n1c(cc2)C(c4cc5)(C)C)cc1SC(=C2SC(=C(S2)SCCC)SCCC)Sc1c8)ccc9C(c1n7c(cc1)C=6)(C)C)cc1SC(Sc1c3)=C1SC(=C(S1)SCCC)SCCC.ClCCl |
Title of publication | Palladium induced macrocyclic preorganization for stabilization of a tetrathiafulvalene mixed-valence dimer. |
Authors of publication | Bejger, Christopher; Davis, Christina M.; Park, Jung Su; M Lynch, Vincent; Love, Jason B.; Sessler, Jonathan L. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 18 |
Pages of publication | 4902 - 4905 |
a | 18.0698 ± 0.0006 Å |
b | 18.8957 ± 0.0007 Å |
c | 19.9815 ± 0.0007 Å |
α | 90 ± 0.005° |
β | 96.632 ± 0.002° |
γ | 90 ± 0.005° |
Cell volume | 6776.9 ± 0.4 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0585 |
Residual factor for significantly intense reflections | 0.0406 |
Weighted residual factors for significantly intense reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.1162 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1502454.html
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Users of the data should acknowledge the original authors of the
structural data.