Crystallography Open Database

Information card for entry 7710852

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Coordinates	7710852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Fe N5 O5
Calculated formula	C22 H30 Fe N5 O5
Title of publication	The strong correlations between thermal conductivities and electronic spin states in crystals of Fe(III) spin crossover complexes
Authors of publication	Hoshino, Norihisa; Hayashi, Akari; Akutagawa, Tomoyuki
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.4125 ± 0.0009 Å
b	26.399 ± 0.003 Å
c	17.1521 ± 0.0015 Å
α	90°
β	93.788 ± 0.007°
γ	90°
Cell volume	4704.5 ± 0.8 Å³
Cell temperature	246 ± 2 K
Ambient diffraction temperature	246 ± 2 K
Number of distinct elements	5
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	0.1762
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2924
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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