Crystallography Open Database

Information card for entry 4324274

Preview

Coordinates	4324274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 N12 O4 S8 Zn4
Calculated formula	C38 H56 N12 O4 S8 Zn4
SMILES	c1(cc2c3c(c1)C[N](C)(C)[Zn@@]1([OH][Zn@@]4([N](Cc5cc(cc6c5[O]4[Zn@@]([N](C6)(C)C)([OH][Zn@@]([N](C2)(C)C)([O]31)Sc1nnc(s1)C)Sc1nnc(s1)C)C)(C)C)Sc1nnc(s1)C)Sc1nnc(s1)C)C
Title of publication	Metallo-β-lactamase-Catalyzed Hydrolysis of Cephalosporins: Some Mechanistic Insights into the Effect of Heterocyclic Thiones on Enzyme Activity
Authors of publication	A. Tamilselvi; Govindasamy Mugesh
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	749 - 756
a	14.998 ± 0.004 Å
b	11.724 ± 0.003 Å
c	15.328 ± 0.004 Å
α	90°
β	95.06 ± 0.006°
γ	90°
Cell volume	2684.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179345 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42.	4324274.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324274.cif
40979	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324274 via cif-deposit CGI script.	4324274.cif