Crystallography Open Database

Information card for entry 4336982

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Structure parameters

Formula	C12 H15 F12 Fe0.5 N2 O2
Calculated formula	C12 H15 F12 Fe0.5 N2 O2
Title of publication	Structural and Electronic Properties of Old and New A2[M(pinF)2] Complexes
Authors of publication	Laleh Tahsini; Sarah E. Specht; June S. Lum; Joshua J. M. Nelson; Alexandra F. Long; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14050 - 14063
a	19.629 ± 0.003 Å
b	8.489 ± 0.0014 Å
c	21.115 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3518.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336982.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4336982.cif
103047	2014-02-25	cif/ Adding structures of 4336982 via cif-deposit CGI script.	4336982.cif