Crystallography Open Database

Information card for entry 4084239

Preview

Coordinates	4084239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H78 Fe N9 P4 Ru
Calculated formula	C92 H78 Fe N9 P4 Ru
Title of publication	From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II Mixed-Valence Chemical Switch
Authors of publication	Burgun, Alexandre; Ellis, Benjamin G.; Roisnel, Thierry; Skelton, Brian W.; Bruce, Michael I.; Lapinte, Claude
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	16
Pages of publication	4209
a	18.1725 ± 0.0006 Å
b	22.696 ± 0.0007 Å
c	19.1979 ± 0.0005 Å
α	90°
β	102.53 ± 0.003°
γ	90°
Cell volume	7729.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4084239.cif
123105	2014-09-06	cif/ Updating files of 4084236, 4084237, 4084238, 4084239 Original log message: Adding full bibliography for 4084236--4084239.cif.	4084239.cif
122161	2014-08-18	cif/ Adding structures of 4084236, 4084237, 4084238, 4084239 via cif-deposit CGI script.	4084239.cif