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Information card for entry 2226082
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| Coordinates | 2226082.cif |
|---|---|
| Structure factors | 2226082.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium bis(4-nitrobenzoate)‒4-nitrobenzoic acid (1/2) |
|---|---|
| Formula | C42 H34 N8 O16 |
| Calculated formula | C42 H34 N8 O16 |
| SMILES | c1cc(ccc1N(=O)=O)C(=O)[O-].c1(ccc(cc1)C(=O)O)N(=O)=O.n1(c[nH+]cc1)Cc1ccc(Cn2c[nH+]cc2)cc1.c1(ccc(cc1)C(=O)[O-])N(=O)=O.c1(ccc(cc1)C(=O)O)N(=O)=O |
| Title of publication | 3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium bis(4-nitrobenzoate)‒4-nitrobenzoic acid (1/2) |
| Authors of publication | Dong, Gui-Ying; Liu, Xin-Hua; Liu, Tong-Fei; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1485 |
| a | 7.2659 ± 0.0015 Å |
| b | 12.689 ± 0.003 Å |
| c | 13.028 ± 0.003 Å |
| α | 112.94 ± 0.03° |
| β | 102.49 ± 0.03° |
| γ | 101.94 ± 0.03° |
| Cell volume | 1021.8 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1508 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181181 (current) | 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 2/22/60. |
2226082.cif 2226082.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226082.cif 2226082.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226082.cif 2226082.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. | 2226082.cif 2226082.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226082.cif 2226082.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226082.cif 2226082.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226082.cif |
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Users of the data should acknowledge the original authors of the
structural data.