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Information card for entry 2104857
Preview
| Coordinates | 2104857.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | aspirin |
|---|---|
| Formula | C9 H8 O4 |
| Calculated formula | C9 H8 O4 |
| SMILES | c1(c(cccc1)OC(=O)C)C(=O)O |
| Title of publication | Diffuse scattering study of aspirin forms (I) and (II) |
| Authors of publication | Chan, E. J.; Welberry, T. R.; Heerdegen, A. P.; Goossens, D. J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 696 - 707 |
| a | 12.2696 ± 0.0005 Å |
| b | 6.5575 ± 0.0003 Å |
| c | 11.496 ± 0.0004 Å |
| α | 90° |
| β | 68.163 ± 0.002° |
| γ | 90° |
| Cell volume | 858.58 ± 0.06 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104857.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104857.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104857.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104857.cif |
| 5911 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2104851, 2104852, 2104853, 2104854, 2104855, 2104856, 2104857, 2104858, 2104859 via cif-deposit CGI script. |
2104857.cif |
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Users of the data should acknowledge the original authors of the
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