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Information card for entry 2019050
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| Coordinates | 2019050.cif |
|---|---|
| Structure factors | 2019050.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-bromo-3,5-dimethoxybenzoate |
|---|---|
| Formula | C10 H11 Br O4 |
| Calculated formula | C10 H11 Br O4 |
| SMILES | COC(=O)c1cc(OC)c(c(c1)OC)Br |
| Title of publication | Br···O contacts and π‒π stacking dominate the packing in methyl 4-bromo-3,5-dimethoxybenzoate |
| Authors of publication | Saeed, Aamer; Qasim, Muhammad; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 790 - 793 |
| a | 19.1372 ± 0.0011 Å |
| b | 63.972 ± 0.004 Å |
| c | 6.9053 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8453.8 ± 0.9 Å3 |
| Cell temperature | 91 ± 2 K |
| Ambient diffraction temperature | 91 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019050.cif 2019050.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019050.cif 2019050.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019050.cif 2019050.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019050.cif 2019050.hkl |
| 87480 | 2013-08-27 | cif/ Adding structures of 2019050 via cif-deposit CGI script. |
2019050.cif |
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Users of the data should acknowledge the original authors of the
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