Crystallography Open Database

Information card for entry 4347356

Preview

Coordinates	4347356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 F12 Fe N O5
Calculated formula	C32 H36 F12 Fe N O5
SMILES	[Fe]12(OC(c3c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c3)C)(C(F)(F)F)C(F)(F)F)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Solid State Collapse of a High-Spin Square-Planar Fe(II) Complex, Solution Phase Dynamics, and Electronic Structure Characterization of an Fe(II)2 Dimer.
Authors of publication	Pascualini, Matias E.; Stoian, Sebastian A.; Ozarowski, Andrew; Abboud, Khalil A.; Veige, Adam S.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	11
Pages of publication	5191 - 5200
a	9.4551 ± 0.0006 Å
b	10.5596 ± 0.0007 Å
c	18.3639 ± 0.0013 Å
α	80.269 ± 0.001°
β	85.391 ± 0.001°
γ	80.705 ± 0.001°
Cell volume	1780.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0383
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
232285 (current)	2019-11-23	cif/ Adding structures of 4347356 via cif-deposit CGI script.	4347356.cif