Crystallography Open Database

Information card for entry 4081400

Preview

Coordinates	4081400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 F3 Fe N4 O3 S
Calculated formula	C39 H46 F3 Fe N4 O3 S
SMILES	[Fe]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)(C#CC(=C(C)C)C#Cc1ccccc1)C#CC(=C(C)C)C#Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	New Fe(III)(cyclam) Complexes Bearing Axially Boundgeminal-Diethynylethenes
Authors of publication	Cao, Zhi; Fanwick, Phillip E.; Forrest, William P.; Gao, Yang; Ren, Tong
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	16
Pages of publication	4684
a	12.2898 ± 0.0004 Å
b	11.5783 ± 0.0005 Å
c	26.8427 ± 0.001 Å
α	90°
β	94.162 ± 0.003°
γ	90°
Cell volume	3809.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178703 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081400.cif
89221	2013-10-09	cif/ Adding structures of 4081400 via cif-deposit CGI script.	4081400.cif