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Information card for entry 2238982
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| Coordinates | 2238982.cif |
|---|---|
| Structure factors | 2238982.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Carboxynaphthalen-2-yl acetate monohydrate |
|---|---|
| Formula | C13 H12 O5 |
| Calculated formula | C13 H12 O5 |
| Title of publication | 1-Carboxynaphthalen-2-yl acetate monohydrate |
| Authors of publication | Souza, Bruno S.; Bortoluzzi, Adailton J.; Nome, Faruk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o105 |
| a | 9.0539 ± 0.0004 Å |
| b | 11.6668 ± 0.0006 Å |
| c | 11.8297 ± 0.0019 Å |
| α | 90° |
| β | 94.863 ± 0.01° |
| γ | 90° |
| Cell volume | 1245.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238982.cif 2238982.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238982.cif 2238982.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238982.cif 2238982.hkl |
| 104814 | 2014-03-11 | cif/ hkl/ Adding structures of 2238982 via cif-deposit CGI script. |
2238982.cif 2238982.hkl |
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Users of the data should acknowledge the original authors of the
structural data.