Crystallography Open Database

Information card for entry 4313258

Preview

Coordinates	4313258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B N6 S Zn
Calculated formula	C36 H33 B N6 S Zn
SMILES	[Zn]12(Sc3ccccc3)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C
Title of publication	Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting Metallo-β-lactamases
Authors of publication	Heidi Boerzel; Margery Koeckert; Weiming Bu; Bernhard Spingler; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1604 - 1615
a	19.478 ± 0.002 Å
b	11.1977 ± 0.0013 Å
c	33.904 ± 0.003 Å
α	90°
β	118.398 ± 0.004°
γ	90°
Cell volume	6504.9 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179188 (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 4/31/32.	4313258.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313258.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313258.cif
31971	2012-01-03	smi/4 Adding SMILES for compounds with pyrazolylborates	4313258.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' ) &	4313258.cif
6327	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313258 via cif-deposit CGI script.	4313258.cif