Crystallography Open Database

Information card for entry 4343422

Preview

Coordinates	4343422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H54 Cl4 Fe2 N2 P4 S2
Calculated formula	C62 H54 Cl4 Fe2 N2 P4 S2
SMILES	c1(ccc(cc1)SC)N1[P](c2ccccc2)(c2ccccc2)[Fe]2([P]1(c1ccccc1)c1ccccc1)([Cl][Fe]1([P](c3ccccc3)(N(c3ccc(cc3)SC)[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([Cl]2)Cl)Cl
Title of publication	Unsymmetrical Chelation of N-Thioether-Functionalized Bis(diphenylphosphino)amine-Type Ligands and Substituent Effects on the Nuclearity of Iron(II) Complexes: Structures, Magnetism, and Bonding.
Authors of publication	Fliedel, Christophe; Rosa, Vitor; Falceto, Andrés; Rosa, Patrick; Alvarez, Santiago; Braunstein, Pierre
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6547 - 6559
a	10.6991 ± 0.0005 Å
b	11.8203 ± 0.0006 Å
c	12.0953 ± 0.0004 Å
α	92.167 ± 0.003°
β	101.448 ± 0.002°
γ	94.786 ± 0.002°
Cell volume	1491.67 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
152794 (current)	2015-08-05	cif/ Updating files of 4343421, 4343422, 4343423 Original log message: Adding full bibliography for 4343421--4343423.cif.	4343422.cif
139517	2015-06-24	cif/ Adding structures of 4343421, 4343422, 4343423 via cif-deposit CGI script.	4343422.cif