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Information card for entry 2103105
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| Coordinates | 2103105.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | ortho tetrachlorodicyanobenzene/hexamethyl benzene, 1/1 |
|---|---|
| Formula | C20 H18 Cl4 N2 |
| Calculated formula | C20 H18 Cl4 N2 |
| SMILES | Cc1c(C)c(C)c(c(c1C)C)C.N#Cc1c(C#N)c(Cl)c(c(c1Cl)Cl)Cl |
| Title of publication | Planar packing of tetrachlorodicyanobenzene isomers |
| Authors of publication | Britton, Doyle |
| Journal of publication | Acta Crystallographica, Section B: Structural Science |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 3 |
| Pages of publication | 553 - 563 |
| a | 15.824 ± 0.003 Å |
| b | 9.1501 ± 0.0015 Å |
| c | 13.894 ± 0.002 Å |
| α | 90° |
| β | 102.879 ± 0.003° |
| γ | 90° |
| Cell volume | 1961.1 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203217 (current) | 2017-11-15 | cif/2/10/ Updating bibliography in entries 2103096, 2103097, 2103098, 2103099, 2103100, 2103101, 2103102, 2103105, 2103106, 2103107, 2103108, 2103109, 2103110, 2103111, 2103112, 2103113, 2103114, 2103115, 2103116, 2103117, 2103118, 2103119, 2103123, 2103124, 2103133, 2103134, 2103135, 2103136, 2103139. |
2103105.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103105.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2103105.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
2103105.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103105.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103105.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103105.cif |
| 361 | 2008-04-19 | Adding files from the Acta-Cryst-B-2002-03/ deposition. |
2103105.cif |
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Users of the data should acknowledge the original authors of the
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