Crystallography Open Database

Information card for entry 4326161

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Coordinates	4326161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 Fe2 N12 O S4
Calculated formula	C41 H40 Fe2 N12 O S4
SMILES	[Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CO
Title of publication	Reversible and Irreversible Vapor-Induced Guest Molecule Exchange in Spin-Crossover Compounds
Authors of publication	Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8553 - 8564
a	9.4181 ± 0.0004 Å
b	15.4782 ± 0.0005 Å
c	15.7959 ± 0.0005 Å
α	74.253 ± 0.001°
β	87.812 ± 0.0012°
γ	75.857 ± 0.001°
Cell volume	2148.08 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0581
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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