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Information card for entry 2233023
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| Coordinates | 2233023.cif |
|---|---|
| Structure factors | 2233023.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-dimethoxybenzoic acid |
|---|---|
| Formula | C9 H10 O4 |
| Calculated formula | C9 H10 O4 |
| SMILES | O=C(O)c1c(OC)cccc1OC |
| Title of publication | A new polymorph of 2,6-dimethoxybenzoic acid |
| Authors of publication | Portalone, Gustavo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3394 - o3395 |
| a | 8.1423 ± 0.0003 Å |
| b | 8.1423 ± 0.0003 Å |
| c | 27.6814 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1835.2 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (current) | 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 2/23/30. |
2233023.cif 2233023.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. |
2233023.cif 2233023.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233023.cif 2233023.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233023.cif 2233023.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233023.cif 2233023.hkl |
| 31916 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233023 via cif-deposit CGI script. |
2233023.cif |
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Users of the data should acknowledge the original authors of the
structural data.