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Information card for entry 2229345
Preview
| Coordinates | 2229345.cif |
|---|---|
| Structure factors | 2229345.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate |
|---|---|
| Formula | C24 H24 N10 O9 |
| Calculated formula | C24 H24 N10 O9 |
| SMILES | O=N(=O)[O-].O=N(=O)[O-].[nH]1c2ccccc2[nH+]c1CN(Cc1[nH]c2c([nH+]1)cccc2)Cc1[nH]c2c([nH+]1)cccc2.O=N(=O)[O-] |
| Title of publication | 2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate |
| Authors of publication | Cui, Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o625 - o626 |
| a | 8.9493 ± 0.0003 Å |
| b | 9.2209 ± 0.0003 Å |
| c | 15.8027 ± 0.0006 Å |
| α | 98.438 ± 0.001° |
| β | 91.91 ± 0.001° |
| γ | 101.156 ± 0.001° |
| Cell volume | 1263 ± 0.08 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (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 2/22/93. |
2229345.cif 2229345.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. |
2229345.cif 2229345.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229345.cif 2229345.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. | 2229345.cif 2229345.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229345.cif 2229345.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229345.cif 2229345.hkl |
| 17390 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229345 via cif-deposit CGI script. |
2229345.cif |
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Users of the data should acknowledge the original authors of the
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