Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102882
Preview
| Coordinates | 4102882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | As4 S4 |
|---|---|
| Calculated formula | As4 S4 |
| SMILES | [As]12[As]3S[As]([As](S3)S2)S1 |
| Title of publication | Visualization of a Discrete Solid-State Process with Steady-State X-ray Diffraction: Observation of Hopping of Sulfur Atoms in Single Crystals of Realgar |
| Authors of publication | Panče Naumov; Petre Makreski; Gjorgji Petruševski; Tomče Runčevski; Gligor Jovanovski |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 11398 - 11401 |
| a | 9.3231 ± 0.0002 Å |
| b | 13.5498 ± 0.0002 Å |
| c | 6.5795 ± 0.0001 Å |
| α | 90° |
| β | 106.42 ± 0.001° |
| γ | 90° |
| Cell volume | 797.26 ± 0.02 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0934 |
| Residual factor for significantly intense reflections | 0.0907 |
| Weighted residual factors for significantly intense reflections | 0.2256 |
| Weighted residual factors for all reflections included in the refinement | 0.2291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102882.cif |
| 178774 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28. |
4102882.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102882.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102882.cif |
| 25805 | 2011-09-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4102882 via cif-deposit CGI script. |
4102882.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.