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Information card for entry 7106184
Preview
| Coordinates | 7106184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,4'-bipyridyl:4-hydroxybenzoicacid form 3 |
|---|---|
| Formula | C27 H22 N4 O3 |
| Calculated formula | C27 H22 N4 O3 |
| SMILES | n1ccc(cc1)c1ccncc1.n1ccc(c2ccncc2)cc1.OC(=O)c1ccc(O)cc1 |
| Title of publication | Synthon polymorphism and pseudopolymorphism in co-crystals. The 4,4?-bipyridine4-hydroxybenzoic acid structural landscape |
| Authors of publication | Gautam R. Desiraju; Arijit Mukherjee |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 4090 |
| a | 7.702 ± 0.003 Å |
| b | 9.503 ± 0.005 Å |
| c | 16.765 ± 0.005 Å |
| α | 84.074 ± 0.007° |
| β | 77.313 ± 0.007° |
| γ | 67.731 ± 0.007° |
| Cell volume | 1107.5 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180165 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/61. |
7106184.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106184.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106184.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7106184.cif |
| 16804 | 2011-03-28 | ../uploads/cif-deposit/cod/cif Adding structures of 7106182, 7106183, 7106184, 7106185 via cif-deposit CGI script. |
7106184.cif |
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Users of the data should acknowledge the original authors of the
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