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Information card for entry 4500125
Preview
| Coordinates | 4500125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-dimethyl-3,4-dihydropyrimidinium picrate hydrate |
|---|---|
| Formula | C12 H13 N5 O9 |
| Calculated formula | C12 H13 N5 O9 |
| SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(C)[nH+]c(cc(=O)[nH]1)C.O |
| Title of publication | Hydrogen Bonding and Electron Donor−Acceptor (EDA) Interactions Controlling the Crystal Packing of Picric Acid and Its Adducts with Nitrogen Bases. Their Rationalization in Terms of the pKaEqualization and Electron-Pair Saturation Concepts |
| Authors of publication | Bertolasi, Valerio; Gilli, Paola; Gilli, Gastone |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 2724 |
| a | 7.5976 ± 0.0001 Å |
| b | 27.1229 ± 0.0005 Å |
| c | 8.2111 ± 0.0001 Å |
| α | 90° |
| β | 110.502 ± 0.0009° |
| γ | 90° |
| Cell volume | 1584.88 ± 0.04 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179532 (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 4/50/01. |
4500125.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500125.cif |
| 34398 | 2012-02-25 | cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong. |
4500125.cif |
| 34353 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500118, 4500119, 4500120, 4500121, 4500122, 4500123, 4500124, 4500125, 4500126, 4500127, 4500128, 4500129, 4500130, 4500131, 4500132 via cif-deposit CGI script. |
4500125.cif |
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Users of the data should acknowledge the original authors of the
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