Crystallography Open Database

Information card for entry 7217167

Preview

Coordinates	7217167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Cu N3 O0.5 P2 S3
Calculated formula	C39 H33 Cu N3 O0.5 P2 S3
SMILES	[Cu]1(SC2=[N]1C(=S)NC(=S)N2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O
Title of publication	Coordination variability of CuIin multidonor heterocyclic thioamides: synthesis, crystal structures, luminescent properties and ESI-mass studies of complexes
Authors of publication	Lobana, Tarlok S.; Sandhu, Amanpreet K.; Sultana, Razia; Castineiras, Alfonso; Butcher, Ray J.; Jasinski, Jerry P.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	58
Pages of publication	30511
a	12.864 ± 0.004 Å
b	16.167 ± 0.005 Å
c	17.506 ± 0.005 Å
α	90°
β	95.271 ± 0.004°
γ	90°
Cell volume	3625.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7217167.cif
120527	2014-07-17	cif/ Adding structures of 7217161, 7217162, 7217163, 7217164, 7217165, 7217166, 7217167, 7217168 via cif-deposit CGI script.	7217167.cif