Crystallography Open Database

Information card for entry 4325035

Preview

Coordinates	4325035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1-[4-(1,4,7-triazacyclonon-1-yl)-ortho-xylyl]guanidine)copper(II) perchlorate
Formula	C18 H34 Cl3 Cu N7 O
Calculated formula	C18 H34 Cl3 Cu N7 O
SMILES	[Cu]12(Cl)([NH]3CC[NH]1CC[N]2(CC3)Cc1ccccc1CNC(=[NH2+])N)Cl.O=CN(C)C.[Cl-]
Title of publication	Efficient Plasmid DNA Cleavage by Copper(II) Complexes of 1,4,7-Triazacyclononane Ligands Featuring Xylyl-Linked Guanidinium Groups
Authors of publication	Linda Tjioe; Anja Meininger; Tanmaya Joshi; Leone Spiccia; Bim Graham
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4327 - 4339
a	17.9182 ± 0.0005 Å
b	9.5518 ± 0.0003 Å
c	14.73 ± 0.0004 Å
α	90°
β	107.315 ± 0.001°
γ	90°
Cell volume	2406.81 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
179353 (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 4/32/50.	4325035.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325035.cif
43487	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325035 via cif-deposit CGI script.	4325035.cif