Crystallography Open Database

Information card for entry 7101019

Preview

Coordinates	7101019.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	[PhClBTMe][OTf]
Formula	C21 H13 Cl F3 N5 O3 S3
Calculated formula	C21 H13 Cl F3 N5 O3 S3
SMILES	S1C2=C(Cl)C3[S+]=NC(=NC=3N(C2=NC(=N1)c1ccccc1)C)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Resonance stabilized bis-thiadiazinyl radicals
Authors of publication	Richard Oakley; Leanne Beer; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Robert W. Reed; John F. Richardson; Donald G. VanderVeer
Journal of publication	Chemical Communications
Year of publication	2005
a	8.4474 ± 0.0006 Å
b	13.9712 ± 0.001 Å
c	40.105 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4733.2 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7101019.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7101019.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7101019.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101019.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.	7101019.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.	7101019.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/'	7101019.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7101019.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.	7101019.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)	7101019.cif