Crystallography Open Database

Information card for entry 2009066

2009065 << 2009066 >> 2009067

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Coordinates	2009066.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,5-Bis[(ferrocenylmethyl)thio]-1,3-dithiole-2-thione
Formula	C25 H22 Fe2 S5
Calculated formula	C25 H22 Fe2 S5
SMILES	[Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23CSC1SC(=S)SC=1SC[c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
Title of publication	4,5-Bis(ferrocenylmethylthio)-1,3-dithiole-2-thione
Authors of publication	Low, John Nicolson; Chohan, Zahid H.; Howie, R. Alan; Wardell, James L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	10
Pages of publication	IUC9900124
a	6.0365 ± 0.0002 Å
b	17.3779 ± 0.0005 Å
c	22.679 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2379.07 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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