Crystallography Open Database

Information card for entry 2018371

2018370 << 2018371 >> 2018372

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Structure parameters

Formula	C19 H18 Fe N2 O3
Calculated formula	C19 H18 Fe N2 O3
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)CCNc1cc(N(=O)=O)ccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	A new polymorph of 1-ferrocenyl-3-(3-nitroanilino)propan-1-one
Authors of publication	Stevanović, Dragana; Pejović, Anka; Novaković, Sladjana B.; Bogdanović, Goran A.; Divjaković, Vladimir; Vukićević, Rastko D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m37 - m40
a	7.6075 ± 0.0003 Å
b	10.1342 ± 0.0007 Å
c	11.9062 ± 0.0006 Å
α	73.805 ± 0.005°
β	81.35 ± 0.004°
γ	75.891 ± 0.005°
Cell volume	851.55 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0562
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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