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Information card for entry 4505516
Preview
| Coordinates | 4505516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H18 N2 O3 S2 |
|---|---|
| Calculated formula | C12 H18 N2 O3 S2 |
| SMILES | S1CC[NH2+]CCSCc2c(cccc2)C1.N(=O)(=O)[O-] |
| 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 | 14.7445 ± 0.0013 Å |
| b | 7.5614 ± 0.0007 Å |
| c | 13.7777 ± 0.0012 Å |
| α | 90° |
| β | 111.807 ± 0.002° |
| γ | 90° |
| Cell volume | 1426.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4505516.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. |
4505516.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505516.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. |
4505516.cif |
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Users of the data should acknowledge the original authors of the
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