Crystallography Open Database

Information card for entry 7721030

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Original paper (by DOI)	HTML

Structure parameters

Formula	C22.95 H27.8 B2 F8 Fe N16 O0.95
Calculated formula	C22.95 H27.8 B2 F8 Fe N16 O0.95
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	15.7542 ± 0.0007 Å
b	12.9367 ± 0.0006 Å
c	15.6423 ± 0.0009 Å
α	90°
β	100.243 ± 0.005°
γ	90°
Cell volume	3137.2 ± 0.3 Å³
Cell temperature	250 ± 1 K
Ambient diffraction temperature	250 ± 1 K
Number of distinct elements	7
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	0.0855
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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