Crystallography Open Database

Information card for entry 4504409

Preview

Coordinates	4504409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H49 Cl5 Cu2 N12 S4
Calculated formula	C53 H49 Cl5 Cu2 N12 S4
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	14.237 ± 0.003 Å
b	14.275 ± 0.002 Å
c	14.525 ± 0.003 Å
α	89.983 ± 0.014°
β	78.98 ± 0.016°
γ	78.002 ± 0.012°
Cell volume	2831.8 ± 0.9 Å³
Cell temperature	0 ± 2 K
Ambient diffraction temperature	0 ± 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	0.2357
Residual factor for significantly intense reflections	0.1777
Weighted residual factors for significantly intense reflections	0.4275
Weighted residual factors for all reflections included in the refinement	0.4587
Goodness-of-fit parameter for all reflections included in the refinement	1.602
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.	4504409.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504409.cif
45112	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504409 via cif-deposit CGI script.	4504409.cif