Crystallography Open Database

Information card for entry 2005553

2005552 << 2005553 >> 2005554

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Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(1,2-bis(n-butylthioethylene)-1,2-dithiolato-S,S')-nickel
Formula	C20 H36 Ni S8
Calculated formula	C20 H36 Ni S8
SMILES	CCCCSC1=C(SCCCC)S[Ni]2(S1)SC(=C(S2)SCCCC)SCCCC
Title of publication	A Second Triclinic Polymorph of Bis[1,2-bis(<i>n</i>-butylthio)ethylene-1,2-dithiolato-<i>S</i>,<i>S</i>']nickel
Authors of publication	Charlton, A.; Kilburn, J. D.; Underhill, A. E.; Webster, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	10
Pages of publication	2441 - 2442
a	8.7043 ± 0.001 Å
b	14.988 ± 0.002 Å
c	5.5288 ± 0.0006 Å
α	93.431 ± 0.011°
β	99.22 ± 0.009°
γ	100.388 ± 0.01°
Cell volume	697.37 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections	0.1047
Weighted residual factors for significantly intense reflections	0.089
Goodness-of-fit parameter for all reflections	1.067
Goodness-of-fit parameter for significantly intense reflections	1.068
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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