Crystallography Open Database

Information card for entry 2241191

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Structure parameters

Chemical name	[μ~2~-3,3-Dimethyl-4-(propan-2-ylidene)thietane-2,2-dithiolato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>]bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
Formula	C14 H12 Fe2 O6 S3
Calculated formula	C14 H12 Fe2 O6 S3
SMILES	[Fe]12([Fe]3([S]1C1([S]23)SC(=C(C)C)C1(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Crystal structure of [μ~2~-3,3-dimethyl-4-(propan-2-ylidene)thietane-2,2-dithiolato-κ^4^<i>S</i>:<i>S</i>':<i>S</i>:<i>S</i>']bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
Authors of publication	Zhao, Peihua; Bertke, Jeffery A.; Rauchfuss, Thomas B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1296 - 1299
a	9.3619 ± 0.001 Å
b	9.7681 ± 0.0011 Å
c	10.6249 ± 0.0012 Å
α	88.092 ± 0.006°
β	78.668 ± 0.006°
γ	76.559 ± 0.006°
Cell volume	926.51 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
181912 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241191.cif 2241191.hkl
164390	2015-10-10	cif/ hkl/ Adding structures of 2241191 via cif-deposit CGI script.	2241191.cif 2241191.hkl