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Information card for entry 8102497
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| Coordinates | 8102497.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3- acetate hydrate |
|---|---|
| Formula | C12 H14 N2 O5 |
| Calculated formula | C12 H14 N2 O5 |
| SMILES | c1(C)n(c2c(cccc2)[n+]1CC(=O)O)CC(=O)[O-].O |
| Title of publication | Crystal structure of 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3-acetate hydrate, [C10H9N2O2][CH3CO2].·.H2O |
| Authors of publication | Ding-Ben Chen; Ling Huang; Hua-Jiang Jiang; Yong-Qiang Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 515 |
| a | 8.117 ± 0.0014 Å |
| b | 8.8478 ± 0.0015 Å |
| c | 9.6745 ± 0.0016 Å |
| α | 89.02 ± 0.002° |
| β | 72.824 ± 0.002° |
| γ | 65.766 ± 0.002° |
| Cell volume | 600.98 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102497.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102497.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102497.cif |
| 13236 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102497 via cif-deposit CGI script. |
8102497.cif |
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Users of the data should acknowledge the original authors of the
structural data.