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Information card for entry 2235311
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| Coordinates | 2235311.cif |
|---|---|
| Structure factors | 2235311.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine tris(2,4,6-trinitrophenolate) acetonitrile disolvate |
|---|---|
| Formula | C46 H36 N18 O21 |
| Calculated formula | C46 H36 N18 O21 |
| SMILES | [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH]1c2ccccc2[nH+]c1CN(Cc1[nH]c2c([nH+]1)cccc2)Cc1[nH]c2c([nH+]1)cccc2.N#CC.N#CC |
| Title of publication | Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine tris(2,4,6-trinitrophenolate) acetonitrile disolvate |
| Authors of publication | Bai, Ying; Yuan, Jing-Kun; Wang, Hua; Pan, Guo-Long; Wu, Hui-Lu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1922 |
| a | 10.9914 ± 0.0003 Å |
| b | 15.462 ± 0.0005 Å |
| c | 16.176 ± 0.0006 Å |
| α | 74.826 ± 0.001° |
| β | 74.337 ± 0.001° |
| γ | 73.299 ± 0.001° |
| Cell volume | 2484.29 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181275 (current) | 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 2/23/53. |
2235311.cif 2235311.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. |
2235311.cif 2235311.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235311.cif 2235311.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. | 2235311.cif 2235311.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235311.cif 2235311.hkl |
| 61997 | 2012-07-05 | cif/ Adding structures of 2235311 via cif-deposit CGI script. |
2235311.cif |
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Users of the data should acknowledge the original authors of the
structural data.