Crystallography Open Database

Information card for entry 2205206

2205205 << 2205206 >> 2205207

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Structure parameters

Chemical name	trans-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Formula	C22 H21 Fe N3 O
Calculated formula	C22 H21 Fe N3 O
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	<i>trans</i>-4-(Ferrocenylideneamino)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Authors of publication	Wu, Hong-Fei; Wang, Hong-Xing
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	3
Pages of publication	m580 - m581
a	7.4749 ± 0.0006 Å
b	17.426 ± 0.002 Å
c	14.443 ± 0.002 Å
α	90°
β	101.087 ± 0.008°
γ	90°
Cell volume	1846.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0467
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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