Crystallography Open Database

Information card for entry 4106919

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Coordinates	4106919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H56 Fe2 N24 O9 S4
Calculated formula	C53 H56 Fe2 N24 O9 S4
Title of publication	Spin Transition Charted in a Fluorophore-Tagged Thermochromic Dinuclear Iron(II) Complex
Authors of publication	Yann Garcia; François Robert; Anil D. Naik; Guangyuan Zhou; Bernard Tinant; Koen Robeyns; Sébastien Michotte; Luc Piraux
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15850 - 15853
a	19.287 ± 0.005 Å
b	17.924 ± 0.005 Å
c	19.221 ± 0.005 Å
α	90°
β	111.26 ± 0.02°
γ	90°
Cell volume	6192 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0549
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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