Crystallography Open Database

Information card for entry 7716771

Preview

Coordinates	7716771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H67 B2 F8 Fe N9 O
Calculated formula	C55 H67 B2 F8 Fe N9 O
Title of publication	Above room temperature spin crossover in mononuclear iron(II) complexes featuring pyridyl-benzimidazole bidentate ligands adorned with aliphatic chains.
Authors of publication	Šagátová, Alexandra; Kotrle, Kamil; Brachňaková, Barbora; Havlíček, Lubomír; Nemec, Ivan; Herchel, Radovan; Hofbauerova, Monika; Halahovets, Yuriy; Šiffalovič, Peter; Čižmár, Erik; Fellner, Ondřej F; Šalitroš, Ivan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	33
Pages of publication	14037 - 14045
a	17.5535 ± 0.0003 Å
b	16.313 ± 0.0002 Å
c	18.8082 ± 0.0003 Å
α	90°
β	101.225 ± 0.0017°
γ	90°
Cell volume	5282.7 ± 0.14 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
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	0.0626
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294551 (current)	2024-09-06	cif/ Updating files of 7716767, 7716768, 7716769, 7716770, 7716771 Original log message: Adding full bibliography for 7716767--7716771.cif.	7716771.cif
293583	2024-07-30	cif/ Adding structures of 7716767, 7716768, 7716769, 7716770, 7716771 via cif-deposit CGI script.	7716771.cif