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Information card for entry 4506816
Preview
| Coordinates | 4506816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H68 Ag2 Cl2 N2 O16 S4 |
|---|---|
| Calculated formula | C50 H68 Ag2 Cl2 N2 O16 S4 |
| SMILES | [Ag]1([S]2Cc3c(OCCOc4c(C[S]1CCOCCOCC2)cccc4)cccc3)[N]12CC[N]([Ag]3[S]4Cc5c(OCCOc6c(C[S]3CCOCCOCC4)cccc6)cccc5)(CC1)CC2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Assembly of Soft Metal Complexes of an O4S2-Macrocycle Displaying Endocyclic Monomer, Dumbbell-Like Dimer, and Endo-/Exocyclic Polymer Structures |
| Authors of publication | Ju, Huiyeong; Lee, Shim Sung |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 4972 |
| a | 10.3496 ± 0.0006 Å |
| b | 12.182 ± 0.0007 Å |
| c | 23.522 ± 0.0013 Å |
| α | 84.168 ± 0.002° |
| β | 79.867 ± 0.002° |
| γ | 73.06 ± 0.002° |
| Cell volume | 2788.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2974 |
| Weighted residual factors for all reflections included in the refinement | 0.312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179604 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68. |
4506816.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506816.cif |
| 71830 | 2013-01-21 | cif/ Adding structures of 4506813, 4506814, 4506815, 4506816, 4506817, 4506818, 4506819, 4506820 via cif-deposit CGI script. |
4506816.cif |
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Users of the data should acknowledge the original authors of the
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