Crystallography Open Database

Information card for entry 4312110

Preview

Coordinates	4312110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl Cu N6
Calculated formula	C15 H26 Cl Cu N6
SMILES	[Cu]1(Cl)[N]2=C3N(CCCN3CCC2)CN2C3=[N]1CCCN3CCC2
Title of publication	Multiple Coordination Geometries Supported by Methylene-Linked Guanidines
Authors of publication	Sarah H. Oakley; Martyn P. Coles; Peter B. Hitchcock
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7564 - 7566
a	14.1579 ± 0.001 Å
b	14.7107 ± 0.0009 Å
c	16.1177 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3356.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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.	4312110.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312110.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312110.cif
3615	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312110 via cif-deposit CGI script.	4312110.cif