Crystallography Open Database

Information card for entry 7712941

Preview

Coordinates	7712941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Fe O2 S
Calculated formula	C27 H28 Fe O2 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([c]81S(=O)C(C)(C)C)C(O)(c1ccccc1)c1ccccc1
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	9.1285 ± 0.0003 Å
b	9.1285 Å
c	27.3023 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2275.09 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	7712941.cif