Crystallography Open Database

Information card for entry 4304488

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Coordinates	4304488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Cl2 Fe N7 O2
Calculated formula	C25 H20 Cl2 Fe N7 O2
SMILES	[Fe]123(Oc4c([N]2=NC(=NN3c2c(O1)cccc2)C#N)cccc4)([n]1ccccc1)[n]1ccccc1.ClCCl
Title of publication	Transition Metal Complexes of 3-Cyano- and 3-Nitroformazans
Authors of publication	Joe B. Gilroy; Brian O. Patrick; Robert McDonald; Robin G. Hicks
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1287 - 1294
a	9.0144 ± 0.0006 Å
b	9.3053 ± 0.0006 Å
c	15.8871 ± 0.0011 Å
α	73.7154 ± 0.0008°
β	87.5893 ± 0.0009°
γ	87.5292 ± 0.0009°
Cell volume	1277.36 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.056
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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