Crystallography Open Database

Information card for entry 2241948

2241947 << 2241948 >> 2241949

Preview

Coordinates	2241948.cif
Structure factors	2241948.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']bis(triphenylphosphane-κ<i>P</i>)copper(I) chloroform monosolvate
Formula	C42 H41 Cl3 Cu N O2 P2 S2
Calculated formula	C42 H41 Cl3 Cu N O2 P2 S2
SMILES	[Cu]1([S]=C(S1)N(CCO)CCO)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
Title of publication	[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']bis(triphenylphosphane-κ<i>P</i>)copper(I) chloroform monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements
Authors of publication	Tan, Sang Loon; Yeo, Chien Ing; Heard, Peter J.; Akien, Geoffrey R.; Halcovitch, Nathan R.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1799 - 1805
a	10.7271 ± 0.0002 Å
b	13.5412 ± 0.0002 Å
c	15.9361 ± 0.0003 Å
α	67.747 ± 0.002°
β	87.126 ± 0.002°
γ	72.826 ± 0.002°
Cell volume	2041.92 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188493 (current)	2016-11-16	cif/ hkl/ Adding structures of 2241948 via cif-deposit CGI script.	2241948.cif 2241948.hkl