Crystallography Open Database

Information card for entry 7023646

Preview

Coordinates	7023646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl4 Cu2 N8 O4
Calculated formula	C20 H20 Cl4 Cu2 N8 O4
SMILES	c1[n](c2c(n1C)ncnc2c1occc1)[Cu]1([OH2])([Cl][Cu]([n]2cn(c3c2c(c2ccco2)ncn3)C)([OH2])([Cl]1)Cl)Cl
Title of publication	6-Substituted purines containing thienyl or furyl substituents as artificial nucleobases for metal-mediated base pairing.
Authors of publication	Sinha, Indranil; Kösters, Jutta; Hepp, Alexander; Müller, Jens
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	45
Pages of publication	16080 - 16089
a	18.5949 ± 0.0013 Å
b	10.8315 ± 0.0007 Å
c	15.5754 ± 0.001 Å
α	90°
β	126.104 ± 0.001°
γ	90°
Cell volume	2534.6 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179941 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/36.	7023646.cif
90593	2013-11-18	cif/ Adding structures of 7023643, 7023644, 7023645, 7023646 via cif-deposit CGI script.	7023646.cif