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Information card for entry 1518741
Preview
| Coordinates | 1518741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H42 As3 Cl3 S6 |
|---|---|
| Calculated formula | C30 H42 As3 Cl3 S6 |
| SMILES | [As]1(Cl)SCc2c(c3CS[As](Cl)SCc4c(c(CS1)c(CC)c(CS[As](Cl)SCc(c3CC)c2CC)c4CC)CC)CC |
| Title of publication | Self-assembled trinuclear arsenic and antimony macrobicycles |
| Authors of publication | Collins, Mary S.; Choi, Robert Y.; Zakharov, Lev N.; Watson, Lori A.; Hay, Benjamin P.; Johnson, Darren W. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2444 |
| a | 16.413 ± 0.002 Å |
| b | 16.413 ± 0.002 Å |
| c | 23.8 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5552.4 ± 1.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.2213 |
| Weighted residual factors for all reflections included in the refinement | 0.229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518741.cif |
| 176729 | 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. |
1518741.cif |
| 134893 | 2015-04-06 | cif/ Updating files of 1518738, 1518739, 1518740, 1518741, 1518742, 1518743 Original log message: Adding full bibliography for 1518738--1518743.cif. |
1518741.cif |
| 132038 | 2015-02-19 | cif/ Adding structures of 1518738, 1518739, 1518740, 1518741, 1518742, 1518743 via cif-deposit CGI script. |
1518741.cif |
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Users of the data should acknowledge the original authors of the
structural data.