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Information card for entry 2228424
Preview
| Coordinates | 2228424.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-[(2-{Bis[2-(2-hydroxy-5- nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile monosolvate |
|---|---|
| Formula | C29 H30 N8 O9 |
| Calculated formula | C29 H30 N8 O9 |
| SMILES | Oc1c(/C=N/CCN(CC/N=C/c2c(O)ccc(N(=O)=O)c2)CC/N=C/c2c(O)ccc(N(=O)=O)c2)cc(N(=O)=O)cc1.N#CC |
| Title of publication | 2-[(2-{Bis[2-(2-hydroxy-5-nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile monosolvate |
| Authors of publication | Ha, Kwang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3222 - o3223 |
| a | 10.6097 ± 0.0009 Å |
| b | 11.8168 ± 0.0009 Å |
| c | 12.8003 ± 0.001 Å |
| α | 79.054 ± 0.002° |
| β | 68.293 ± 0.002° |
| γ | 88.527 ± 0.002° |
| Cell volume | 1462.1 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.128 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1377 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176789 (current) | 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. |
2228424.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228424.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228424.cif |
| 5786 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228422, 2228423, 2228424, 2228425, 2228426, 2228427, 2228428, 2228429, 2228430, 2228431 via cif-deposit CGI script. |
2228424.cif |
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Users of the data should acknowledge the original authors of the
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