Crystallography Open Database

Information card for entry 7710860

Preview

Coordinates	7710860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Cl4 F3 Fe N4 O5 S
Calculated formula	C23 H26 Cl4 F3 Fe N4 O5 S
SMILES	[Fe]1234(Oc5c(Cl)cc(Cl)cc5C=[N]1CC[NH]2CC)Oc1c(Cl)cc(Cl)cc1C=[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	12.9046 ± 0.0002 Å
b	16.562 ± 0.0003 Å
c	14.1674 ± 0.0003 Å
α	90°
β	91.087 ± 0.006°
γ	90°
Cell volume	3027.4 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277003 (current)	2022-07-30	cif/ Adding structures of 7710846, 7710847, 7710848, 7710849, 7710850, 7710851, 7710852, 7710853, 7710854, 7710855, 7710856, 7710857, 7710858, 7710859, 7710860 via cif-deposit CGI script.	7710860.cif