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Information card for entry 2300317
Preview
| Coordinates | 2300317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H10 O S |
|---|---|
| Calculated formula | C13 H10 O S |
| SMILES | S(c1ccccc1)c1c(cccc1)C=O |
| Title of publication | Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? |
| Authors of publication | Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2011 |
| Journal volume | 44 |
| Journal issue | 1 |
| Pages of publication | 213 - 215 |
| a | 8.007 ± 0.002 Å |
| b | 16.958 ± 0.005 Å |
| c | 8.031 ± 0.002 Å |
| α | 90° |
| β | 95.097 ± 0.01° |
| γ | 90° |
| Cell volume | 1086.2 ± 0.5 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2300317.cif |
| 209649 | 2018-08-13 | cif/2/30/ Updating bibliography in entries 2300304-2300351, 2300394-2300441. Marking entries 2300394-2300441 as duplicates of entries 2300304-2300351. |
2300317.cif |
| 201980 | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300317.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300317.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300317.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300317.cif |
| 12411 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2300304, 2300305, 2300306, 2300307, 2300308, 2300309, 2300310, 2300311, 2300312, 2300313, 2300314, 2300315, 2300316, 2300317, 2300318, 2300319, 2300320, 2300321, 2300322, 2300323, 2300324, 2300325, 2300326, 2300327, 2300328, 2300329, 2300330, 2300331, 2300332, 2300333, 2300334, 2300335, 2300336, 2300337, 2300338, 2300339, 2300340, 2300341, 2300342, 2300343, 2300344, 2300345, 2300346, 2300347, 2300348, 2300349, 2300350, 2300351 via cif-deposit CGI script. |
2300317.cif |
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Users of the data should acknowledge the original authors of the
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