Crystallography Open Database

Information card for entry 4001588

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Coordinates	4001588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Br Fe N7 S2
Calculated formula	C19 H22 Br Fe N7 S2
SMILES	[Fe]123([n]4c(C(=[N]3CC(C[N]2=Cc2[n]1c[nH]c2C)(C)C)C)cccc4Br)(N=C=S)N=C=S
Title of publication	FeIIBi-Stable Materials Based on Dissymmetrical Ligands: N4Schiff Bases Including 2-Pyridyl and 5-Methylimidazol-4-yl Rings Yield Various FeIISpin-Crossover Phenomena around 300 K
Authors of publication	Bréfuel, Nicolas; Shova, Sergiu; Lipkowski, Janusz; Tuchagues, Jean-Pierre
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	23
Pages of publication	5467
a	7.8118 ± 0.0005 Å
b	10.217 ± 0.0006 Å
c	14.3138 ± 0.0009 Å
α	90.998 ± 0.005°
β	95.67 ± 0.005°
γ	97.677 ± 0.005°
Cell volume	1126.11 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0426
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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