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Information card for entry 7225672
Preview
| Coordinates | 7225672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 Cl2 N O4 |
|---|---|
| Calculated formula | C13 H11 Cl2 N O4 |
| SMILES | ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.[nH+]1c(cc(cc1)C)C |
| Title of publication | High resolution X-ray and neutron diffraction studies on molecular complexes of chloranilic acid and lutidines |
| Authors of publication | Sovago, Ioana; Thomas, Lynne H.; Adam, Martin S.; Capelli, Silvia C.; Wilson, Chick C.; Farrugia, Louis J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 30 |
| Pages of publication | 5697 |
| a | 5.0687 ± 0.0002 Å |
| b | 11.2561 ± 0.0004 Å |
| c | 11.6281 ± 0.0003 Å |
| α | 96.274 ± 0.002° |
| β | 91.96 ± 0.002° |
| γ | 90.609 ± 0.001° |
| Cell volume | 659 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.9484 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185184 (current) | 2016-08-07 | cif/ Updating files of 7225667, 7225668, 7225669, 7225670, 7225671, 7225672, 7225673, 7225674, 7225675, 7225676, 7225677, 7225678, 7225679, 7225680, 7225681, 7225682, 7225683, 7225684, 7225685, 7225686, 7225687, 7225688, 7225689, 7225690, 7225691, 7225692, 7225693, 7225694, 7225695, 7225696, 7225697, 7225698 Original log message: Adding full bibliography for 7225667--7225698.cif. |
7225672.cif |
| 183916 | 2016-06-25 | cif/ Adding structures of 7225667, 7225668, 7225669, 7225670, 7225671, 7225672, 7225673, 7225674, 7225675, 7225676, 7225677, 7225678, 7225679, 7225680, 7225681, 7225682, 7225683, 7225684, 7225685, 7225686, 7225687, 7225688, 7225689, 7225690, 7225691, 7225692, 7225693, 7225694, 7225695, 7225696 via cif-deposit CGI script. |
7225672.cif |
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Users of the data should acknowledge the original authors of the
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