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Information card for entry 2236619
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| Coordinates | 2236619.cif |
|---|---|
| Structure factors | 2236619.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid |
|---|---|
| Formula | C16 H12 N2 O4 |
| Calculated formula | C16 H12 N2 O4 |
| SMILES | c1(cc(cc(c1)C(=O)O)C(=O)O)Cn1cnc2c1cccc2 |
| Title of publication | A monoclinic polymorph of 5-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid |
| Authors of publication | Kuai, Hai-Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3068 |
| a | 7.401 ± 0.005 Å |
| b | 16.589 ± 0.005 Å |
| c | 11.762 ± 0.004 Å |
| α | 90° |
| β | 111.53 ± 0.03° |
| γ | 90° |
| Cell volume | 1343.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1182 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236619.cif 2236619.hkl |
| 181288 | 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 2/23/66. |
2236619.cif 2236619.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. |
2236619.cif 2236619.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236619.cif 2236619.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. | 2236619.cif 2236619.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236619.cif 2236619.hkl |
| 70205 | 2012-12-21 | cif/ Adding structures of 2236619 via cif-deposit CGI script. |
2236619.cif |
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Users of the data should acknowledge the original authors of the
structural data.