Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231492
Preview
| Coordinates | 2231492.cif |
|---|---|
| Structure factors | 2231492.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,4-Bis(1<i>H</i>-benzimidazol-1-yl)benzene |
|---|---|
| Formula | C20 H14 N4 |
| Calculated formula | C20 H14 N4 |
| SMILES | n1cn(c2c1cccc2)c1ccc(n2cnc3c2cccc3)cc1 |
| Title of publication | 1,4-Bis(1<i>H</i>-benzimidazol-1-yl)benzene |
| Authors of publication | Sun, Guo-Feng; Hu, Jian-Ping; Tang, Dian-Yong; Zhang, Yuan-Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2286 |
| a | 9.5458 ± 0.0019 Å |
| b | 20.499 ± 0.004 Å |
| c | 7.9283 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1551.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| 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. |
2231492.cif 2231492.hkl |
| 181236 | 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 2/23/14. |
2231492.cif 2231492.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. |
2231492.cif 2231492.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231492.cif 2231492.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. | 2231492.cif 2231492.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231492.cif 2231492.hkl |
| 27621 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231492 via cif-deposit CGI script. |
2231492.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.