Crystallography Open Database

Information card for entry 4129263

Preview

Coordinates	4129263.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(acetonitrile)(μ^2^-buta-1,3-diyne-1,4-diyl)tetrakis[ethane-1,2-diylbis(diethylphosphane-κ<i>P</i>)]diiron(2+) diiodide acetonitrile solvate (1:3)
Formula	C54 H111 Fe2 I2 N5 P8
Calculated formula	C54 H111 Fe2 I2 N5 P8
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	10.303 ± 0.0001 Å
b	17.4632 ± 0.0002 Å
c	20.3423 ± 0.0002 Å
α	94.204 ± 0.001°
β	101.929 ± 0.001°
γ	92.428 ± 0.001°
Cell volume	3565.17 ± 0.07 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4129263.cif