Crystallography Open Database

Information card for entry 2206985

2206984 << 2206985 >> 2206986

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206985.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	N-benzylidene-4-(ferrocenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
Formula	C22 H17 Fe N5 S
Calculated formula	C22 H17 Fe N5 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc(sc1n1ncnc1)\N=C/c1ccccc1
Title of publication	<i>N</i>-Benzylidene-4-(ferrocenyl)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
Authors of publication	Hai-Bo Yu; Ling Shao; Zhong Jin; Jian-Bing Liu; Jian-Xin Fang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	m2031 - m2032
a	8.826 ± 0.004 Å
b	10.608 ± 0.005 Å
c	11.619 ± 0.005 Å
α	64.982 ± 0.007°
β	83.064 ± 0.008°
γ	83.425 ± 0.007°
Cell volume	976.1 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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