Crystallography Open Database

Information card for entry 4336206

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Structure parameters

Formula	C50 H56 B4 F16 Fe2 N16
Calculated formula	C50 H56 B4 F16 Fe2 N16
Title of publication	Effect of N4-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands
Authors of publication	Jonathan A. Kitchen; Juan Olguín; Rafal Kulmaczewski; Nicholas G. White; Victoria A. Milway; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11185 - 11199
a	13.7234 ± 0.0011 Å
b	20.7579 ± 0.0013 Å
c	10.1221 ± 0.0008 Å
α	90°
β	97.764 ± 0.003°
γ	90°
Cell volume	2857 ± 0.4 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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