Crystallography Open Database

Information card for entry 7710855

Preview

Coordinates	7710855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 F3 Fe N4 O5 S
Calculated formula	C23 H30 F3 Fe N4 O5 S
SMILES	[Fe]1234(Oc5ccccc5C=[N]1CC[NH]2CC)Oc1ccccc1C=[N]3CC[NH]4CC.S(=O)(=O)([O-])C(F)(F)F
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	9.632 ± 0.0004 Å
b	17.2317 ± 0.0007 Å
c	17.9551 ± 0.0007 Å
α	117.79 ± 0.008°
β	92.58 ± 0.007°
γ	98.954 ± 0.007°
Cell volume	2580.6 ± 0.3 Å³
Cell temperature	248 ± 2 K
Ambient diffraction temperature	248 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1594
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	0.823
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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