Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227882
Preview
| Coordinates | 2227882.cif |
|---|---|
| Structure factors | 2227882.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[1-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,5-dicarboxybenzoate–benzene-1,3,5-tricarboxylic acid–water (1/1/1) |
|---|---|
| Formula | C35 H30 N4 O13 |
| Calculated formula | C35 H30 N4 O13 |
| SMILES | c1cccc2c1[nH]c(CCCc1nc3c(cccc3)[nH]1)[nH+]2.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O |
| Title of publication | 2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,5-dicarboxybenzoate–benzene-1,3,5-tricarboxylic acid–water (1/1/1) |
| Authors of publication | Feng, Guo-dong; Jiang, Luan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2731 |
| a | 8.7711 ± 0.0003 Å |
| b | 10.8389 ± 0.0006 Å |
| c | 17.2999 ± 0.0009 Å |
| α | 81.52 ± 0.005° |
| β | 84.131 ± 0.004° |
| γ | 86.998 ± 0.004° |
| Cell volume | 1617.02 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227882.cif 2227882.hkl |
| 201978 | 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. |
2227882.cif 2227882.hkl |
| 181199 | 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 2/22/78. |
2227882.cif 2227882.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227882.cif 2227882.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227882.cif 2227882.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. | 2227882.cif 2227882.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227882.cif 2227882.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227882.cif 2227882.hkl |
| 4919 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227882 via cif-deposit CGI script. |
2227882.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.