Crystallography Open Database

Information card for entry 5000413

Preview

Coordinates	5000413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 N2 O4 S2
Calculated formula	C12 H24 N4 O8 S4
Title of publication	The crystal structure of hexagonal L-cystine
Authors of publication	Oughton, B. M.; Harrison, P. M.
Journal of publication	Acta Crystallographica
Year of publication	1959
Journal volume	12
Journal issue	5
Pages of publication	396 - 404
a	5.422 Å
b	5.422 Å
c	56.275 Å
α	90°
β	90°
γ	120°
Cell volume	1432.73 Å³
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Duplicate of	5000005
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175294 (current)	2016-01-29	cif/5/ (antanas@kurmis) Updating bibliography for entries 5000002-5000009, 5000074, 5000410-5000417.	5000413.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000413.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	5000413.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000413.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.	5000413.cif
843	2009-11-13	cif/ Fixing 8 entries (hopefully, the last ones) in which symmetry operators could not be parsed.	5000413.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/'	5000413.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000413.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.	5000413.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)	5000413.cif