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Information card for entry 2226600
Preview
| Coordinates | 2226600.cif |
|---|---|
| Structure factors | 2226600.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Benzimidazolium 3,5-dicarboxybenzoate trihydrate |
|---|---|
| Formula | C16 H18 N2 O9 |
| Calculated formula | C16 H18 N2 O9 |
| SMILES | [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH]1c2c([nH+]c1)cccc2.O.O.O |
| Title of publication | Benzimidazolium 3,5-dicarboxybenzoate trihydrate |
| Authors of publication | Chang, Hong; Yang, You-Li; Wang, Xiu-Guang; Yang, En-Cui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1738 |
| a | 3.8478 ± 0.0002 Å |
| b | 10.2231 ± 0.0006 Å |
| c | 11.2982 ± 0.0007 Å |
| α | 85.522 ± 0.001° |
| β | 80.707 ± 0.001° |
| γ | 81.826 ± 0.001° |
| Cell volume | 433.45 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226600.cif 2226600.hkl |
| 181187 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/66. |
2226600.cif 2226600.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2226600.cif 2226600.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226600.cif 2226600.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. | 2226600.cif 2226600.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226600.cif 2226600.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226600.cif 2226600.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226600.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.