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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 |
|---|---|
| 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 |
| 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. |
1502454.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502454.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502454.cif |
| 35752 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502454 via cif-deposit CGI script. |
1502454.cif |
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