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Information card for entry 4505380
Preview
| Coordinates | 4505380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1,3,5-tris(4-cyanobenzoyl)benzene |
|---|---|
| Chemical name | 1,3,5-tris(4-cyanobenzoyl)benzene |
| Formula | C33 H21 N3 O4 |
| Calculated formula | C33 H21 N3 O4 |
| SMILES | O=C(c1cc(cc(c1)C(=O)c1ccc(cc1)C#N)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C#N.O=C(C)C |
| Title of publication | Polymorphism and Pseudopolymorphism in the Triaroylbenzene Derivative 1,3,5-Tris(4-cyanobenzoyl)benzene |
| Authors of publication | Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1217 |
| a | 8.7066 ± 0.0004 Å |
| b | 11.2103 ± 0.0005 Å |
| c | 14.6563 ± 0.0007 Å |
| α | 89.465 ± 0.002° |
| β | 85.759 ± 0.002° |
| γ | 72.136 ± 0.002° |
| Cell volume | 1357.68 ± 0.11 Å3 |
| Cell temperature | 165 ± 2 K |
| Ambient diffraction temperature | 165 ± 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505380.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505380.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 {}' |
4505380.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505380.cif |
| 51408 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505379, 4505380, 4505381, 4505382 via cif-deposit CGI script. |
4505380.cif |
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Users of the data should acknowledge the original authors of the
structural data.