Crystallography Open Database

Information card for entry 4346104

Preview

Coordinates	4346104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 F6 Fe N9 O7 S2
Calculated formula	C20 H20 F6 Fe N9 O7 S2
SMILES	[Fe]123(=C4N5C=CN4CN4C=1N(C=C4)CCN1C=2N(C=C1)CN1C=3N(C=C1)CC5)N=O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	An exclusively organometallic {FeNO}(7) complex with tetracarbene ligation and a linear FeNO unit.
Authors of publication	Kupper, Claudia; Schober, Anne; Demeshko, Serhiy; Bergner, Marie; Meyer, Franc
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3096 - 3098
a	10.506 ± 0.002 Å
b	12.075 ± 0.002 Å
c	12.948 ± 0.003 Å
α	66.52 ± 0.03°
β	88.96 ± 0.03°
γ	67.42 ± 0.03°
Cell volume	1373.3 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.087
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
231618 (current)	2019-11-23	cif/ Adding structures of 4346104 via cif-deposit CGI script.	4346104.cif