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Information card for entry 7206363
Preview
| Coordinates | 7206363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H26 N6 O10 |
|---|---|
| Calculated formula | C18 H26 N6 O10 |
| SMILES | C1[NH+](CC[NH+](C1)CCO)CCO.[O-]C(=O)c1cc(C(=O)O)n[nH]1.c1c(C(=O)[O-])[nH]nc1C(=O)O |
| Title of publication | Exceptions to the rule: new hydrogen-bonded networks from an old reliable |
| Authors of publication | Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 753 |
| a | 7.0986 ± 0.0002 Å |
| b | 7.1127 ± 0.0002 Å |
| c | 10.466 ± 0.0002 Å |
| α | 98.291 ± 0.001° |
| β | 92.733 ± 0.001° |
| γ | 98.19 ± 0.001° |
| Cell volume | 516.32 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206363.cif |
| 180394 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63. |
7206363.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206363.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206363.cif |
| 27346 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206359, 7206360, 7206361, 7206362, 7206363, 7206364, 7206365 via cif-deposit CGI script. |
7206363.cif |
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Users of the data should acknowledge the original authors of the
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