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Information card for entry 4505517
Preview
| Coordinates | 4505517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H17 N S2 |
|---|---|
| Calculated formula | C12 H17 N S2 |
| SMILES | S1CCNCCSCc2cc(ccc2)C1 |
| Title of publication | Assembly of Silver(I) Complexes of Isomeric NS2-Macrocycles Displaying Cyclic Oligomer, Helix, and Zigzag Structures |
| Authors of publication | Park, Sunhong; Lindoy, Leonard F.; Lee, Shim Sung |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1320 |
| a | 5.3199 ± 0.0005 Å |
| b | 16.8338 ± 0.0016 Å |
| c | 13.4036 ± 0.0012 Å |
| α | 90° |
| β | 94.041 ± 0.002° |
| γ | 90° |
| Cell volume | 1197.36 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505517.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505517.cif |
| 179590 | 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 4/50/55. |
4505517.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505517.cif |
| 51783 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505510, 4505511, 4505512, 4505513, 4505514, 4505515, 4505516, 4505517, 4505518 via cif-deposit CGI script. |
4505517.cif |
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Users of the data should acknowledge the original authors of the
structural data.