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Information card for entry 2018503
Preview
| Coordinates | 2018503.cif |
|---|---|
| Structure factors | 2018503.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine |
|---|---|
| Formula | C30 H24 N8 |
| Calculated formula | C30 H24 N8 |
| SMILES | c1c2c(ccc1)n(cn2)Cc1ccc(cc1)c1nnc(c2ccc(cc2)Cn2cnc3ccccc23)n1N |
| Title of publication | 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4<i>H</i>-1,2,4-triazol-4-amine and its one-dimensional polymeric complex with HgCl~2~ |
| Authors of publication | Li, Yan-an; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m152 - m155 |
| a | 6.141 ± 0.002 Å |
| b | 19.914 ± 0.006 Å |
| c | 19.91 ± 0.006 Å |
| α | 90° |
| β | 96.537 ± 0.006° |
| γ | 90° |
| Cell volume | 2419 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018503.cif 2018503.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018503.cif 2018503.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018503.cif 2018503.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018503.cif 2018503.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. | 2018503.cif 2018503.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018503.cif 2018503.hkl |
| 61866 | 2012-07-05 | cif/ Adding structures of 2018503, 2018504 via cif-deposit CGI script. |
2018503.cif |
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Users of the data should acknowledge the original authors of the
structural data.