Crystallography Open Database

Information card for entry 4100876

Preview

Coordinates	4100876.cif

Structure parameters

Common name	[HBPTSMe][OTf]
Formula	C7 H4 F3 N3 O3 S3 Se2
Calculated formula	C7 H4 F3 N3 O3 S3 Se2
Authors of publication	Ober, Matthias; Müller, Heiko; Pieck, Carsten; Gierlich, Johannes; Carell, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	7.227 ± 0.002 Å
b	8.653 ± 0.002 Å
c	12.729 ± 0.003 Å
α	102.354 ± 0.004°
β	98.757 ± 0.004°
γ	110.608 ± 0.004°
Cell volume	704.9 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
208160 (current)	2018-06-07	cif/4/ (antanas@echidna) Updating space group information in entries 4020196, 4020197, 4021478, 4021480, 4021484, 4021488, 4029939, 4029940, 4100079, 4100259, 4100632, 4100633, 4100876, 4332304, 4332305, 4332306.	4100876.cif
183277	2016-06-03	cif/4/10/08/ (coder@cod2.ibt.lt) Correcting diacritic in surname: M"uller -> Muller.	4100876.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100876.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.	4100876.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4100876.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/'	4100876.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100876.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.	4100876.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)	4100876.cif