Crystallography Open Database

Information card for entry 2312653

Preview

Coordinates	2312653.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,2-Bis[(4-methylbenzene)sulfinyl]ferrocene
Formula	C24 H22 Fe O2 S2
Calculated formula	C24 H22 Fe O2 S2
SMILES	[c]12([cH]3[cH]4[cH]5[c]1([Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)S(c1ccc(cc1)C)=O)S(c1ccc(cc1)C)=O
Title of publication	Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.
Authors of publication	Blockhaus, Tobias; Sünkel, Karlheinz
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 11
Pages of publication	716 - 727
a	7.8964 ± 0.0002 Å
b	12.9064 ± 0.0003 Å
c	11.0124 ± 0.0003 Å
α	90°
β	109.467 ± 0.001°
γ	90°
Cell volume	1058.16 ± 0.05 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
296763 (current)	2024-12-07	cif/ Updating files of 2312653, 2312654, 2312655, 2312656, 2312657, 2312658 Original log message: Adding full bibliography for 2312653--2312658.cif.	2312653.cif
295069	2024-10-05	cif/ Adding structures of 2312653, 2312654, 2312655, 2312656, 2312657, 2312658 via cif-deposit CGI script.	2312653.cif