Crystallography Open Database

Information card for entry 7217162

Preview

Coordinates	7217162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 Cu N4 O P2 S
Calculated formula	C42 H37 Cu N4 O P2 S
SMILES	[Cu]1(Sc2ncnc3[nH]c[n]1c23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.OC
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	9.0783 ± 0.0002 Å
b	25.2036 ± 0.0006 Å
c	16.9815 ± 0.0005 Å
α	90°
β	102.171 ± 0.003°
γ	90°
Cell volume	3798.13 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
180502 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217162.cif
120527	2014-07-17	cif/ Adding structures of 7217161, 7217162, 7217163, 7217164, 7217165, 7217166, 7217167, 7217168 via cif-deposit CGI script.	7217162.cif