Crystallography Open Database

Information card for entry 7712938

Preview

Coordinates	7712938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 F2 Fe O2 S2
Calculated formula	C18 H24 F2 Fe O2 S2
SMILES	[cH]12[c]3([c]4([cH]5[cH]1[Fe]16782345[cH]2[c]8([c]7([cH]6[cH]12)F)S(=O)C(C)(C)C)F)S(=O)C(C)(C)C
Title of publication	From ferrocene to decasubstituted enantiopure ferrocene-1,1'-disulfoxide derivatives.
Authors of publication	Wen, Min; Erb, William; Mongin, Florence; Hurvois, Jean-Pierre; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Blot, Marielle; Roisnel, Thierry
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	12
Pages of publication	3725 - 3737
a	18.4422 ± 0.0019 Å
b	10.123 ± 0.001 Å
c	6.0952 ± 0.0007 Å
α	90°
β	101.428 ± 0.004°
γ	90°
Cell volume	1115.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
282981 (current)	2023-05-04	cif/ Adding structures of 7712936, 7712937, 7712938, 7712939, 7712940, 7712941, 7712942, 7712943 via cif-deposit CGI script.	7712938.cif