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Information card for entry 7051971
Preview
| Coordinates | 7051971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 N2 O7 |
|---|---|
| Calculated formula | C27 H22 N2 O7 |
| SMILES | [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.c1cc(cc[nH+]1)/C=C\1C(=O)C(=C\c2ccncc2)\CCC1 |
| Title of publication | Crystal engineering with acid and pyridine heteromeric synthon: neutral and ionic co-crystals |
| Authors of publication | Santra, Ramkinkar; Ghosh, Nayan; Biradha, Kumar |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1673 |
| a | 19.1296 ± 0.0007 Å |
| b | 7.7639 ± 0.0003 Å |
| c | 15.7687 ± 0.0006 Å |
| α | 90° |
| β | 98.138 ± 0.001° |
| γ | 90° |
| Cell volume | 2318.39 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0964 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7051971.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051971.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7051971.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051971.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051971.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7051971.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051971.cif |
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Users of the data should acknowledge the original authors of the
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