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Information card for entry 4500128
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Coordinates | 4500128.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-hydroxypyridinium picrate |
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Formula | C11 H8 N4 O8 |
Calculated formula | C11 H8 N4 O8 |
SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(cccc[nH+]1)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 | 12.3573 ± 0.0003 Å |
b | 3.7312 ± 0.0001 Å |
c | 27.6064 ± 0.0007 Å |
α | 90° |
β | 93.0759 ± 0.0009° |
γ | 90° |
Cell volume | 1271.03 ± 0.06 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0679 |
Residual factor for significantly intense reflections | 0.0452 |
Weighted residual factors for significantly intense reflections | 0.1158 |
Weighted residual factors for all reflections included in the refinement | 0.1283 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
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. |
4500128.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500128.cif |
34398 | 2012-02-25 | cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong. |
4500128.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. |
4500128.cif |
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Users of the data should acknowledge the original authors of the
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