Crystallography Open Database

Information card for entry 2203731

2203730 << 2203731 >> 2203732

Preview

Coordinates	2203731.cif
Original IUCr paper	HTML

Structure parameters

Common name	Aqua[N,N'-bis(2-oxidophenylmethyleneimino)-1,3- diaminopropane](thiocyanato)iron(III)
Chemical name	aqua{2,2'-[propane-1,3- diylbis(nitrilomethylidene)]diphenolato}(thiocyanato)iron(III))
Formula	C18 H18 Fe N3 O3 S
Calculated formula	C18 H18 Fe N3 O3 S
SMILES	[Fe]123([N](=Cc4c(O2)cccc4)CCC[N]1=Cc1ccccc1O3)(N=C=S)[OH2]
Title of publication	Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III)
Authors of publication	You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	m794 - m796
a	12.82 ± 0.05 Å
b	6.96 ± 0.02 Å
c	21.49 ± 0.07 Å
α	90°
β	106.51 ± 0.06°
γ	90°
Cell volume	1838 ± 11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.141
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.847
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.