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Information card for entry 2237737
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| Coordinates | 2237737.cif |
|---|---|
| Structure factors | 2237737.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate |
|---|---|
| Formula | C14 H18 N2 O5 |
| Calculated formula | C14 H18 N2 O5 |
| SMILES | c12ccccc1[n+](c(CC)n2CC(=O)[O-])CCC(=O)O.O |
| Title of publication | 1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate |
| Authors of publication | Yao, Hong; Xie, Yong-Qiang; Yao, Xiao-Qiang; Yang, Yun-Xia; Zhang, You-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o546 |
| a | 8.286 ± 0.007 Å |
| b | 9.041 ± 0.008 Å |
| c | 10.629 ± 0.009 Å |
| α | 69.905 ± 0.007° |
| β | 69.096 ± 0.007° |
| γ | 79.082 ± 0.008° |
| Cell volume | 696.5 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
2237737.cif 2237737.hkl |
| 181299 | 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 2/23/77. |
2237737.cif 2237737.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. |
2237737.cif 2237737.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. |
2237737.cif 2237737.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237737.cif 2237737.hkl |
| 85498 | 2013-05-07 | cif/ Adding structures of 2237737 via cif-deposit CGI script. |
2237737.cif |
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Users of the data should acknowledge the original authors of the
structural data.