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Information card for entry 4501071
Preview
| Coordinates | 4501071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-carboxylpyridinium picrate - nicotinic acid |
|---|---|
| Formula | C18 H13 N5 O11 |
| Calculated formula | C18 H13 N5 O11 |
| SMILES | OC(=O)c1c[nH+]ccc1.c1(c[nH+]ccc1)C(=O)[O-].[O-]c1c(N(=O)=O)cc(cc1N(=O)=O)N(=O)=O |
| Title of publication | Hydrogen Bonding in Pyridinium Picrates: From Discrete Ion Pairs to 3D Networks |
| Authors of publication | Stilinović, Vladimir; Kaitner, Branko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 4110 |
| a | 9.6343 ± 0.0004 Å |
| b | 11.6772 ± 0.0005 Å |
| c | 17.4037 ± 0.0008 Å |
| α | 88.539 ± 0.004° |
| β | 84.668 ± 0.004° |
| γ | 85.152 ± 0.003° |
| Cell volume | 1942.19 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.867 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179541 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10. |
4501071.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501071.cif |
| 34744 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501058, 4501059, 4501060, 4501061, 4501062, 4501063, 4501064, 4501065, 4501066, 4501067, 4501068, 4501069, 4501070, 4501071, 4501072, 4501073, 4501074, 4501075, 4501076, 4501077 via cif-deposit CGI script. |
4501071.cif |
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