Crystallography Open Database

Information card for entry 2312658

Preview

Coordinates	2312658.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,2,3,4-Tetrakis(phenylsulfanyl)ferrocene
Formula	C34 H26 Fe S4
Calculated formula	C34 H26 Fe S4
SMILES	[c]12([c]3([c]4([c]5([cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
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	8.4836 ± 0.0004 Å
b	10.3028 ± 0.0005 Å
c	16.721 ± 0.0008 Å
α	90.73 ± 0.002°
β	103.948 ± 0.002°
γ	94.999 ± 0.002°
Cell volume	1412.15 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	2312658.cif
295069	2024-10-05	cif/ Adding structures of 2312653, 2312654, 2312655, 2312656, 2312657, 2312658 via cif-deposit CGI script.	2312658.cif