Crystallography Open Database

Information card for entry 4129271

Preview

Coordinates	4129271.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>)]}dinitrodiiron
Formula	C44 H96 Fe2 N2 O4 P8
Calculated formula	C44 H96 Fe2 N2 O4 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	20.9315 ± 0.0003 Å
b	10.0246 ± 0.0001 Å
c	27.2939 ± 0.0004 Å
α	90°
β	108.157 ± 0.002°
γ	90°
Cell volume	5441.9 ± 0.14 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4129271.cif