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Information card for entry 2300571
Preview
| Coordinates | 2300571.cif |
|---|---|
| Structure factors | 2300571.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 O2 S |
|---|---|
| Calculated formula | C11 H10 O2 S |
| SMILES | S(=C1C(=O)c2c(C1=O)cccc2)(C)C |
| Title of publication | An empirical correction for the influence of low-energy contamination |
| Authors of publication | Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 6 |
| Pages of publication | 1907 - 1913 |
| a | 5.9633 ± 0.0001 Å |
| b | 9.0417 ± 0.0002 Å |
| c | 18.4007 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 992.14 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0668 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300571.cif 2300571.hkl |
| 181919 | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300571.cif 2300571.hkl |
| 170611 | 2015-11-29 | cif/ hkl/ Adding structures of 2300559, 2300560, 2300561, 2300562, 2300563, 2300564, 2300565, 2300566, 2300567, 2300568, 2300569, 2300570, 2300571, 2300572, 2300573, 2300574, 2300575 via cif-deposit CGI script. |
2300571.cif 2300571.hkl |
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Users of the data should acknowledge the original authors of the
structural data.