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Information card for entry 7114295
Preview
| Coordinates | 7114295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Benzaldehyde pentafluoromethylidenehydrazone |
|---|---|
| Formula | C14 H7 F5 N2 |
| Calculated formula | C14 H7 F5 N2 |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1/C=N/N=C/c1ccccc1 |
| Title of publication | Interplay of phenyl–perfluorophenyl stacking, C–H⋯F, C–F⋯π and F⋯F interactions in some crystalline aromatic azinesElectronic supplementary information (ESI) available: experimental powder X-ray diffraction spectra. See http://www.rsc.org/suppdata/cc/b2/b202181a/ |
| Authors of publication | Vangala, Venu R.; Nangia, Ashwini; Lynch, Vincent M. |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 12 |
| Pages of publication | 1304 |
| a | 5.9053 ± 0.0002 Å |
| b | 7.4709 ± 0.0003 Å |
| c | 14.354 ± 0.0005 Å |
| α | 102.927 ± 0.002° |
| β | 92.143 ± 0.002° |
| γ | 91.222 ± 0.002° |
| Cell volume | 616.5 ± 0.04 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7114295.cif |
| 180256 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/42. |
7114295.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7114295.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 {}' |
7114295.cif |
| 116666 | 2014-06-13 | cif/ Adding structures of 7114295, 7114296, 7114297 via cif-deposit CGI script. |
7114295.cif |
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