Crystallography Open Database

Information card for entry 4129270

Preview

Coordinates	4129270.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ^2^-Buta-1,3-diyne-1,4-diyl){tetrakis[ethane-1,2-diylbis(diethylphosphane-κ<i>P</i>)]}disulfanyldiiron
Formula	C44 H98 Fe2 P8 S2
Calculated formula	C44 H98 Fe2 P8 S2
Title of publication	Organometallic single-molecule electronics: tuning electron transport through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying the Fe-X-Au anchoring scheme from coordinative to covalent.
Authors of publication	Lissel, Franziska; Schwarz, Florian; Blacque, Olivier; Riel, Heike; Lörtscher, Emanuel; Venkatesan, Koushik; Berke, Heinz
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	41
Pages of publication	14560 - 14569
a	14.19 ± 0.0011 Å
b	19.2827 ± 0.0012 Å
c	20.1632 ± 0.0015 Å
α	90°
β	104.209 ± 0.008°
γ	90°
Cell volume	5348.3 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240026 (current)	2019-11-25	cif/ Adding structures of 4129263, 4129264, 4129265, 4129266, 4129267, 4129268, 4129269, 4129270, 4129271 via cif-deposit CGI script.	4129270.cif