Crystallography Open Database

Information card for entry 4313694

Preview

Coordinates	4313694.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TpZn(2-mercaptopyridine-N-oxide)
Formula	C140 H128 B4 N28 O4 S4 Zn4
Calculated formula	C35 H32 B N7 O S Zn
SMILES	c1cccc(c2[n]3[Zn]45(Sc6n(=[O]4)cccc6)[n]4n(c(cc4c4ccccc4)C)[BH](n3c(c2)C)n2[n]5c(cc2C)c2ccccc2)c1
Title of publication	Examination of Novel Zinc-Binding Groups for Use in Matrix Metalloproteinase Inhibitors
Authors of publication	David T. Puerta; Seth M. Cohen
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3423 - 3430
a	35.847 ± 0.003 Å
b	20.8129 ± 0.0015 Å
c	34.388 ± 0.003 Å
α	90°
β	100.251 ± 0.001°
γ	90°
Cell volume	25247 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179198 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36.	4313694.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313694.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313694.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' ) &	4313694.cif
6763	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313694 via cif-deposit CGI script.	4313694.cif