Crystallography Open Database

Information card for entry 4321236

Preview

Coordinates	4321236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H64 F12 N6 O2 P2 S2 Zn2
Calculated formula	C52 H64 F12 N6 O2 P2 S2 Zn2
SMILES	[Zn]1234[O]([Zn]567[O]1c1c(SC)cc(cc1C[N]5(CCc1[n]6cccc1)CCc1[n]7cccc1)C(C)(C)C)c1c(SC)cc(cc1C[N]2(CCc1[n]3cccc1)CCc1[n]4cccc1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Model Complexes for the Active Form of Galactose Oxidase. Physicochemical Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
Authors of publication	Shinobu Itoh; Masayasu Taki; Hideyuki Kumei; Shigehisa Takayama; Shigenori Nagatomo; Teizo Kitagawa; Norio Sakurada; Ryuichi Arakawa; Shunichi Fukuzumi
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3708 - 3711
a	12.642 ± 0.009 Å
b	19.22 ± 0.01 Å
c	24.47 ± 0.01 Å
α	90°
β	102.74 ± 0.05°
γ	90°
Cell volume	5799 ± 6 Å³
Cell temperature	296.2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.487
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321236.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321236.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321236.cif
18586	2011-05-02	../uploads/cif-deposit/cod/cif Adding structures of 4321236 via cif-deposit CGI script.	4321236.cif