Crystallography Open Database

Information card for entry 1502717

Preview

Coordinates	1502717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl4 Cu2 N6 O13
Calculated formula	C33 H42 Cl4 Cu2 N6 O13
SMILES	[Cu]123(Cl)[O]=C(OC)CC[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].OC
Title of publication	Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.
Authors of publication	Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	36
Pages of publication	11942 - 11948
a	7.9762 ± 0.0003 Å
b	19.5479 ± 0.0007 Å
c	26.4798 ± 0.0009 Å
α	90°
β	93.901 ± 0.001°
γ	90°
Cell volume	4119.1 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0897
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502717.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502717.cif
36666	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502715, 1502716, 1502717 via cif-deposit CGI script.	1502717.cif