Crystallography Open Database

Information card for entry 4321235

Preview

Coordinates	4321235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cu F6 N3 O P S
Calculated formula	C26 H32 Cu F6 N3 O P S
SMILES	[Cu]123Oc4c(SC)cc(cc4C[N]1(CCc1[n]2cccc1)CCc1[n]3cccc1)C(C)(C)C.[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	24.62 ± 0.01 Å
b	19.225 ± 0.005 Å
c	12.602 ± 0.003 Å
α	90°
β	102.48 ± 0.03°
γ	90°
Cell volume	5824 ± 3 Å³
Cell temperature	293.2 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	0.0783
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.404
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.	4321235.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321235.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321235.cif
30779	2011-12-11	smi/4 Adding SMILES for compounds containing PF6-	4321235.cif
18585	2011-05-02	../uploads/cif-deposit/cod/cif Adding structures of 4321235 via cif-deposit CGI script.	4321235.cif