Crystallography Open Database

Information card for entry 1551691

Preview

Coordinates	1551691.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(O-propyldithiocarbonato-k2S,S?)(3,5-lutidine-kN)nickel(II)
Formula	C22 H32 N2 Ni O2 S4
Calculated formula	C22 H32 N2 Ni O2 S4
SMILES	c1c(cc(c[n]1[Ni]12([S]=C(OCCC)S1)([n]1cc(cc(c1)C)C)[S]=C(OCCC)S2)C)C
Title of publication	Crystal Structure of Bis(O-propyldithiocarbonato-^\|^kappa;2S,S^\|^prime;)(3,5-lutidine-^\|^kappa;N)nickel(II)
Authors of publication	SHARMA, Neerupama; SINGH, Kuldeep; SACHAR, Renu; GUPTA, Vivek K.; Rajnikant,
Journal of publication	X-ray Structure Analysis Online
Year of publication	2013
Journal volume	29
Journal issue	0
Pages of publication	19
a	7.008 ± 0.005 Å
b	9.546 ± 0.005 Å
c	10.621 ± 0.005 Å
α	87.484 ± 0.005°
β	72.927 ± 0.005°
γ	75.686 ± 0.005°
Cell volume	657.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0501
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
216302 (current)	2019-06-20	cif/ Adding structures of 1551691 via cif-deposit CGI script.	1551691.cif