Crystallography Open Database

Information card for entry 7211756

Preview

Coordinates	7211756.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(triphenylphosphine-P)(N-diisopropoxythiophosphoryl-N`- tert-buthylthiocarbamido-S,S`)copper(i)
Formula	C47 H54 Cu N2 O2 P3 S2
Calculated formula	C47 H54 Cu N2 O2 P3 S2
SMILES	C1(=NP(OC(C)C)(OC(C)C)=[S][Cu]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)S1)NC(C)(C)C
Title of publication	Copper(I) complexes with N-thiophosphorylated thioureas and phosphines with versatile structures and luminescence
Authors of publication	Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Klein, Axel
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	134
a	13.0066 ± 0.0008 Å
b	21.6122 ± 0.0013 Å
c	17.6985 ± 0.0011 Å
α	90°
β	111.093 ± 0.001°
γ	90°
Cell volume	4641.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0453
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180448 (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 7/21/17.	7211756.cif
92341	2014-01-12	cif/ Adding structures of 7211756, 7211757, 7211758, 7211759, 7211760, 7211761, 7211762, 7211763, 7211764 via cif-deposit CGI script.	7211756.cif