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Information card for entry 4020241
Preview
| Coordinates | 4020241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | p-toluoyl chloride * TiCl4 |
|---|---|
| Formula | C16 H14 Cl10 O2 Ti2 |
| Calculated formula | C16 H14 Cl10 O2 Ti2 |
| SMILES | c1(ccc(cc1)C)C(=[O][Ti]1([Cl][Ti]([O]=C(c2ccc(cc2)C)Cl)([Cl]1)(Cl)(Cl)Cl)(Cl)(Cl)Cl)Cl |
| Title of publication | Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations |
| Authors of publication | M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2005 |
| Journal volume | 70 |
| Pages of publication | 4013 - 4021 |
| a | 7.4816 ± 0.0006 Å |
| b | 18.3327 ± 0.0014 Å |
| c | 9.5736 ± 0.0008 Å |
| α | 90° |
| β | 107.525 ± 0.002° |
| γ | 90° |
| Cell volume | 1252.15 ± 0.17 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178380 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/02. |
4020241.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020241.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020241.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. |
4020241.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4020241.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4020241.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020241.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4020241.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4020241.cif |
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Users of the data should acknowledge the original authors of the
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