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Information card for entry 2239600
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| Coordinates | 2239600.cif |
|---|---|
| Structure factors | 2239600.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis(1<i>H</i>-benzimidazol-2-yl)benzene |
|---|---|
| Formula | C20 H14 N4 |
| Calculated formula | C20 H14 N4 |
| SMILES | n1c2ccccc2[nH]c1c1ccc(cc1)c1nc2ccccc2[nH]1 |
| Title of publication | A third polymorph of 1,4-bis(1<i>H</i>-benzimidazol-2-yl)benzene |
| Authors of publication | Fu, Wei-Wei; Liang, Yan-Fei; Liu, Yang; Zhu, Xiao-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o699 |
| a | 16.196 ± 0.003 Å |
| b | 20.174 ± 0.003 Å |
| c | 9.901 ± 0.0016 Å |
| α | 90° |
| β | 106.733 ± 0.003° |
| γ | 90° |
| Cell volume | 3098.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239600.cif 2239600.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239600.cif 2239600.hkl |
| 181315 | 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 2/23/96. |
2239600.cif 2239600.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. |
2239600.cif 2239600.hkl |
| 114420 | 2014-05-24 | cif/ hkl/ Adding structures of 2239600 via cif-deposit CGI script. |
2239600.cif 2239600.hkl |
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