Crystallography Open Database

Information card for entry 4316495

Preview

Coordinates	4316495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Cl2 Cu N4 O3
Calculated formula	C21 H24 Cl2 Cu N4 O3
SMILES	[Cu]12(Cl)(Cl)[n]3c(cc(cc3c3[n]2cccc3)OCCN2CCOCC2)c2[n]1cccc2.O
Title of publication	Two Metals Are Better than One: Investigations on the Interactions between Dinuclear Metal Complexes and Quadruplex DNA
Authors of publication	Kogularamanan Suntharalingam; Andrew J. P. White; Ramon Vilar
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8371 - 8380
a	16.01719 ± 0.00019 Å
b	14.02884 ± 0.00014 Å
c	9.97472 ± 0.00012 Å
α	90°
β	103.055 ± 0.0012°
γ	90°
Cell volume	2183.41 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0474
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179244 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/64.	4316495.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316495.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316495.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316495.cif
9698	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316495 via cif-deposit CGI script.	4316495.cif