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Information card for entry 2229034
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| Coordinates | 2229034.cif |
|---|---|
| Structure factors | 2229034.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-(<i>p</i>-Phenylene)bis(4,5-dihydro-1<i>H</i>-imidazol-3-ium) bis(3-nitrobenzoate) |
|---|---|
| Formula | C26 H24 N6 O8 |
| Calculated formula | C26 H24 N6 O8 |
| SMILES | C1CNC(=[NH+]1)c1ccc(C2=[NH+]CCN2)cc1.C(=O)(c1cccc(N(=O)=O)c1)[O-].C(=O)(c1cccc(N(=O)=O)c1)[O-] |
| Title of publication | 2,2'-(<i>p</i>-Phenylene)bis(4,5-dihydro-1<i>H</i>-imidazol-3-ium) bis(3-nitrobenzoate) |
| Authors of publication | Song, Xiu-Mei; Li, Jun-Jun; Liu, Xin-Hua; Ren, Chun-Xia; Shang, Shao-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o263 |
| a | 6.9882 ± 0.0012 Å |
| b | 7.4165 ± 0.0012 Å |
| c | 13.233 ± 0.002 Å |
| α | 81.343 ± 0.003° |
| β | 82.443 ± 0.003° |
| γ | 62.699 ± 0.002° |
| Cell volume | 600.97 ± 0.17 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (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 2/22/90. |
2229034.cif 2229034.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229034.cif 2229034.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229034.cif 2229034.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. | 2229034.cif 2229034.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229034.cif 2229034.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229034.cif 2229034.hkl |
| 12053 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229034 via cif-deposit CGI script. |
2229034.cif |
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Users of the data should acknowledge the original authors of the
structural data.