Crystallography Open Database

Information card for entry 8100485

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Coordinates	8100485.cif
External links	ChemSpider

Structure parameters

Formula	C8 H10 N2 O6 S2
Calculated formula	C8 H10 N2 O6 S2
SMILES	S(=O)(=O)(O)c1cc(C(=O)O)c(O)cc1.S=C(N)N
Title of publication	Crystal structure of the adduct of sulfosalicylic acid and thiourea, C~7~H~6~O~6~S · CH~4~N~2~S
Authors of publication	Jing, Xiong; Mao-Lin, Hu; Qian, Shi; Hong-Ping, Xiao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	4
Pages of publication	565 - 566
a	7.6806 ± 0.0005 Å
b	12.8546 ± 0.0008 Å
c	12.2389 ± 0.0007 Å
α	90°
β	97.071 ± 0.002°
γ	90°
Cell volume	1199.17 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
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.	8100485.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.	8100485.cif
106802	2014-03-17	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100485.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100485.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100485.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.	8100485.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.	8100485.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.	8100485.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/'	8100485.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100485.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.	8100485.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)	8100485.cif