Crystallography Open Database

Information card for entry 8100760

Preview

Coordinates	8100760.cif
External links	ChemSpider

Structure parameters

Formula	C20 H26 B Br F2 N2 O2
Calculated formula	C20 H26 B Br F2 N2 O2
SMILES	BrCCCC(=O)OCCCC1=C2[N+]([B-](F)(F)n3c(cc(c13)C)C)=C(C=C2C)C
Title of publication	Crystal structure of 4-bromobutyric acid 3-((4,4-difluoro-1,3,5,7-tetramethyl- 4-bora-3a,4a-diaza-s-indacen)-8-yl)propyl ester, C~20~H~26~BBrF~2~N~2~O~2~
Authors of publication	Euler, H.; Kirfel, A.; Freudenthal, S.J.; Müller, C.E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	4
Pages of publication	541 - 542
a	13.0971 ± 0.0016 Å
b	12.0954 ± 0.0016 Å
c	13.577 ± 0.004 Å
α	90 ± 0.016°
β	96.62 ± 0.017°
γ	90 ± 0.011°
Cell volume	2136.5 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100760.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100760.cif
103378	2014-03-04	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100760.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100760.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100760.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8100760.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.	8100760.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.	8100760.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100760.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/'	8100760.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100760.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.	8100760.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)	8100760.cif