Crystallography Open Database

Information card for entry 4088638

Preview

Coordinates	4088638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Fe2 O2 S2 Sn
Calculated formula	C36 H36 Fe2 O2 S2 Sn
SMILES	[Sn]([c]12[cH]3[Fe]4567891([cH]1[cH]5[cH]7[cH]4[cH]61)[cH]([cH]38)[c]29S(c1ccc(C)cc1)=O)([c]12[cH]3[Fe]4567891([cH]1[cH]9[cH]7[cH]4[cH]61)[cH]3[cH]5[c]28S(c1ccc(cc1)C)=O)(C)C
Title of publication	Heteroatom-Bridged ortho-Biferrocenes: Stereoselective Synthesis, Structural Features, and Electrochemical Properties
Authors of publication	Chen, Jiawei; Tagne Kuate, Alain C.; Lalancette, Roger A.; Jäkle, Frieder
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1964
a	7.6712 ± 0.0002 Å
b	10.7861 ± 0.0002 Å
c	10.8306 ± 0.0002 Å
α	64.332 ± 0.001°
β	83.343 ± 0.001°
γ	77.207 ± 0.001°
Cell volume	787.46 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237741 (current)	2019-11-24	cif/ Adding structures of 4088638, 4088639, 4088640, 4088641 via cif-deposit CGI script.	4088638.cif