Crystallography Open Database

Information card for entry 4314687

Preview

Coordinates	4314687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H31 Cl2 N4 O3.5 V
Calculated formula	C11 H31 Cl2 N4 O3.5 V
SMILES	[NH]12CC[NH]3CCC[NH]4CC[NH](CCC1)[V]234(=O)Cl.[Cl-].OC.O.O
Title of publication	Oxovanadium(IV) Cyclam and Bicyclam Complexes: Potential CXCR4 Receptor Antagonists
Authors of publication	Allison Ross; Dinesh C. Soares; Danielle Covelli; Christophe Pannecouque; Laura Budd; Anna Collins; Neil Robertson; Simon Parsons; Erik De Clercq; Pierre Kennepohl; Peter J. Sadler
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1122 - 1132
a	15.307 ± 0.0006 Å
b	13.2387 ± 0.0006 Å
c	18.7031 ± 0.0008 Å
α	90°
β	101.165 ± 0.002°
γ	90°
Cell volume	3718.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for all reflections	0.1491
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.1279
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4314687.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314687.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' ) &	4314687.cif
7830	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314687 via cif-deposit CGI script.	4314687.cif