Crystallography Open Database

Information card for entry 1551063

Preview

Coordinates	1551063.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(C29H29N5)2Fe2(OH)2(ClO4)2
Formula	C58 H60 Cl2 Fe2 N10 O10
Calculated formula	C58 H60 Cl2 Fe2 N10 O10
SMILES	C1c2cn(c(c3ccccc3)[n]2[Fe]23([N]1(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)[OH][Fe]12([N](Cc4cn(c(c5ccccc5)[n]14)C)(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)[OH]3)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Synthesis and Crystal Structure of the Bis(μ-hydroxo)diiron(II) Complex with Tridentate Ligands Having a Sterically Bulky Imidazolyl Group
Authors of publication	Yaguchi, Reiko; Furutachi, Hideki; Shirotsuki, Sanae; Zhang, Xi; Ishikawa, Takanao; Akine, Shigehisa; Tosha, Takehiko; Fujinami, Shuhei; Suzuki, Masatatsu; Kitagawa, Teizo
Journal of publication	X-ray Structure Analysis Online
Year of publication	2019
Journal volume	35
Journal issue	0
Pages of publication	27
a	11.007 ± 0.002 Å
b	11.5591 ± 0.0012 Å
c	12.534 ± 0.002 Å
α	63.254 ± 0.012°
β	86.458 ± 0.019°
γ	79.581 ± 0.017°
Cell volume	1400.3 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0349
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
215199 (current)	2019-05-16	cif/ Updating files of 1551063 Original log message: Fixing author names.	1551063.cif
215198	2019-05-16	cif/ Adding structures of 1551063 via cif-deposit CGI script.	1551063.cif