Crystallography Open Database

Information card for entry 2010670

2010669 << 2010670 >> 2010671

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Structure parameters

Chemical name	4,5-bis(ferrocenylmethylthio)-1,3-dithiole-2-one
Formula	C25 H22 Fe2 O S4
Calculated formula	C25 H22 Fe2 O S4
SMILES	[Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23CSC1SC(=O)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-dithiol-2-one
Authors of publication	Chohan, Zahid, H.; Howie, R. Alan; Wardell, James L.; Low, John Nicolson
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	2
Pages of publication	e46 - e46
a	11.953 ± 0.002 Å
b	18.433 ± 0.004 Å
c	11.954 ± 0.002 Å
α	90°
β	114.86 ± 0.03°
γ	90°
Cell volume	2389.8 ± 1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.155
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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