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Information card for entry 1515974
Preview
| Coordinates | 1515974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2(3.10H+) 2Cl MeOH H2O |
|---|---|
| Formula | C11.5 H14 Cl N5 O4 |
| Calculated formula | C11.5 H14 Cl N5 O4 |
| SMILES | O=C(Nc1[nH+][nH]c(C)c1)Nc1cc(N(=O)=O)ccc1.[Cl-].O.OC |
| Title of publication | Anion tuning of the rheology, morphology and gelation of a low molecular weight salt hydrogelator |
| Authors of publication | Lloyd, Gareth O.; Steed, Jonathan W. |
| Journal of publication | Soft Matter |
| Year of publication | 2011 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 7.557 ± 0.008 Å |
| b | 14.027 ± 0.016 Å |
| c | 15.689 ± 0.017 Å |
| α | 70.74 ± 0.02° |
| β | 77.71 ± 0.02° |
| γ | 87.03 ± 0.02° |
| Cell volume | 1534 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3683 |
| Residual factor for significantly intense reflections | 0.2848 |
| Weighted residual factors for significantly intense reflections | 0.5981 |
| Weighted residual factors for all reflections included in the refinement | 0.6243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.812 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515974.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1515974.cif |
| 112874 | 2014-05-06 | cif/ Adding structures of 1515969, 1515970, 1515971, 1515972, 1515973, 1515974, 1515975 via cif-deposit CGI script. |
1515974.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.