Crystallography Open Database

Information card for entry 4129268

Preview

Coordinates	4129268.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>)]}bis(thiocyanato-κ<i>N</i>)diiron
Formula	C46 H104 Fe2 N2 P8 S2
Calculated formula	C46 H104 Fe2 N2 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	18.9951 ± 0.0016 Å
b	15.3883 ± 0.0008 Å
c	20.0151 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5850.5 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4129268.cif