Crystallography Open Database

Information card for entry 4307885

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Structure parameters

Formula	C26 H24 Fe N12
Calculated formula	C26 H24 Fe N12
SMILES	C(=N[Fe]123([n]4c(cc(C)n4Cc4cccc([n]14)c1cccc(Cn4c(cc(C)[n]24)C)[n]31)C)N=C=NC#N)=NC#N
Title of publication	Remarkable Steric Effects and Influence of Monodentate Axial Ligands L on the Spin-Crossover Properties of trans-[FeII(N4ligand)L] Complexes
Authors of publication	José Sánchez Costa; Kristian Lappalainen; Graham de Ruiter; Manuel Quesada; Jinkui Tang; Ilpo Mutikainen; Urho Turpeinen; C. Matthias Grunert; Philipp Gütlich; Hanane Zhor Lazar; Jean-François Létard; Patrick Gamez; Jan Reedijk
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4079 - 4089
a	20.522 ± 0.004 Å
b	14.136 ± 0.003 Å
c	9.213 ± 0.0018 Å
α	90°
β	106.87 ± 0.03°
γ	90°
Cell volume	2557.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.742
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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