Crystallography Open Database

Information card for entry 4504407

Preview

Coordinates	4504407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 Cl4 Cu N6 S2
Calculated formula	C27 H27 Cl4 Cu N6 S2
Title of publication	Crystal Packing in Equilibrating Systems: A Single Crystal Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2
Authors of publication	Lenthall, Joseph T.; Anderson, Kirsty M.; Smith, Stephen J.; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1858
a	10.6215 ± 0.0012 Å
b	11.8452 ± 0.0013 Å
c	14.125 ± 0.0016 Å
α	109.281 ± 0.002°
β	90.098 ± 0.002°
γ	113.112 ± 0.002°
Cell volume	1525.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.125
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
179579 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/44.	4504407.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504407.cif
45110	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504407 via cif-deposit CGI script.	4504407.cif