Crystallography Open Database

Information card for entry 4347717

Preview

Coordinates	4347717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F3 Fe N4 O5 S
Calculated formula	C15 H12 F3 Fe N4 O5 S
SMILES	[Fe]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)(N=O)N=O.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Unusual Synthetic Pathway for an {Fe(NO)2}(9) Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy.
Authors of publication	Speelman, Amy L.; Zhang, Bo; Silakov, Alexey; Skodje, Kelsey M.; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael Y.; Kim, Eunsuk; Krebs, Carsten; Lehnert, Nicolai
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	11
Pages of publication	5485 - 5501
a	10.5793 ± 0.0007 Å
b	23.9678 ± 0.0007 Å
c	7.2677 ± 0.0002 Å
α	90°
β	102.549 ± 0.007°
γ	90°
Cell volume	1798.79 ± 0.15 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
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	0.1151
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2594
Weighted residual factors for all reflections included in the refinement	0.2923
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
232462 (current)	2019-11-23	cif/ Adding structures of 4347717 via cif-deposit CGI script.	4347717.cif