Crystallography Open Database

Information card for entry 7721031

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B2 F8 Fe N18
Calculated formula	C20 H22 B2 F8 Fe N18
Title of publication	A novel family of heteroleptic 1D chain spin-crossover complexes and its DFT modelling. How the formation of polynuclear chains modifies the ligand-field effects on spin transition
Authors of publication	Maliuzhenko, Vladyslav; Weselski, Marek; Ksiazek, Maria; Hochdörffer, Tim; Wolny, Juliusz A.; Kusz, Joachim; Bronisz, Robert; Schünemann, Volker
Journal of publication	Dalton Transactions
Year of publication	2026
a	7.9524 ± 0.0003 Å
b	8.8207 ± 0.0002 Å
c	9.9917 ± 0.0003 Å
α	86.989 ± 0.002°
β	84.475 ± 0.003°
γ	85.069 ± 0.003°
Cell volume	694.34 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.