Crystallography Open Database

Information card for entry 7042432

Preview

Coordinates	7042432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Cu2 N10 Na O7 S6
Calculated formula	C30 H27 Cu2 N10 Na O7 S6
SMILES	c12C(N(c3nccs3)[Cu]345N(C(c([n]13)ccc2)=O)c1[n](ccs1)[Cu]12(N(C(c3[n]1c(C(=O)N2c2nccs2)ccc3)=O)c1[n]5ccs1)[OH]4)=O.[Na+].O=S(C)C.CS(=O)C
Title of publication	Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
Authors of publication	Bansal, Deepak; Gupta, Rajeev
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4617 - 4627
a	11.7066 ± 0.0007 Å
b	12.6984 ± 0.001 Å
c	13.6077 ± 0.001 Å
α	71.836 ± 0.007°
β	85.232 ± 0.005°
γ	81.455 ± 0.006°
Cell volume	1899.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196442 (current)	2017-05-06	cif/ Updating files of 7042430, 7042431, 7042432, 7042433, 7042434 Original log message: Adding full bibliography for 7042430--7042434.cif.	7042432.cif
194179	2017-03-11	cif/ Adding structures of 7042430, 7042431, 7042432, 7042433, 7042434 via cif-deposit CGI script.	7042432.cif