Crystallography Open Database

Information card for entry 4111781

Preview

Coordinates	4111781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 N2 O4 Zn
Calculated formula	C56 H80 N2 O4 Zn
SMILES	[Zn]1234([O]=c5c(=[N]3c3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[O]=c1c(=[N]4c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases: Evidence for a Common Catalyst
Authors of publication	Cindy-Xing Yin; Richard G. Finke
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	9003 - 9013
a	11.747 ± 0.003 Å
b	12.235 ± 0.003 Å
c	20.608 ± 0.006 Å
α	83.463 ± 0.005°
β	73.939 ± 0.005°
γ	75.432 ± 0.004°
Cell volume	2751.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178888 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/17.	4111781.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111781.cif
63386	2012-07-27	cif/ Adding structures of 4111781 via cif-deposit CGI script.	4111781.cif