Crystallography Open Database

Information card for entry 2300433

Preview

Coordinates	2300433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 N4 O3 S
Calculated formula	C7 H12 N4 O3 S
SMILES	Nc1ccc(cc1)S(=O)(=O)N=C(N)N.O
Title of publication	Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Authors of publication	Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Journal of Applied Crystallography
Year of publication	2011
Journal volume	44
Journal issue	1
Pages of publication	213 - 215
a	5.6095 ± 0.001 Å
b	7.3299 ± 0.0015 Å
c	12.491 ± 0.002 Å
α	90°
β	93.297 ± 0.005°
γ	90°
Cell volume	512.74 ± 0.16 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2300343
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209649 (current)	2018-08-13	cif/2/30/ Updating bibliography in entries 2300304-2300351, 2300394-2300441. Marking entries 2300394-2300441 as duplicates of entries 2300304-2300351.	2300433.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300433.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.	2300433.cif
99173	2014-01-30	cif/ Adding structures of 2300394, 2300395, 2300396, 2300397, 2300398, 2300399, 2300400, 2300401, 2300402, 2300403, 2300404, 2300405, 2300406, 2300407, 2300408, 2300409, 2300410, 2300411, 2300412, 2300413, 2300414, 2300415, 2300416, 2300417, 2300418, 2300419, 2300420, 2300421, 2300422, 2300423, 2300424, 2300425, 2300426, 2300427, 2300428, 2300429, 2300430, 2300431, 2300432, 2300433, 2300434, 2300435, 2300436, 2300437, 2300438, 2300439, 2300440, 2300441 via cif-deposit CGI script.	2300433.cif