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Information card for entry 7110545
Preview
| Coordinates | 7110545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | complex of trans-1,2-bis(2-pyridyl)ethylene and 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone |
|---|---|
| Formula | C18 H12 Cl2 N2 O4 |
| Calculated formula | C18 H12 Cl2 N2 O4 |
| SMILES | c1cccc(/C=C/c2cccc[nH+]2)[nH+]1.C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl |
| Title of publication | Novel supramolecular synthon in crystal engineering: ionic complexes of 4,4'-bipyridine and 1,2-bis(2-pyridyl)ethylene with 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone |
| Authors of publication | Zaman, Md. Badruz; Tomura, Masaaki; Yamashita, Yoshiro |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 1999 |
| Journal issue | 11 |
| Pages of publication | 999 - 1000 |
| a | 9.855 ± 0.001 Å |
| b | 11.245 ± 0.001 Å |
| c | 3.9057 ± 0.0006 Å |
| α | 91.34 ± 0.01° |
| β | 99.69 ± 0.01° |
| γ | 111.702 ± 0.008° |
| Cell volume | 394.67 ± 0.09 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0336 |
| Weighted residual factors for all reflections included in the refinement | 0.0336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209521 (current) | 2018-08-10 | cif/7/11/05/ Updating bibliography in entries 7110544, 7110545. |
7110545.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110545.cif |
| 134283 | 2015-03-24 | cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} | cif_filter -h {} | sponge {}' A total of 124 files were changed. |
7110545.cif |
| 95357 | 2014-01-28 | cif/ Adding structures of 7110544, 7110545 via cif-deposit CGI script. |
7110545.cif |
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