Crystallography Open Database

Information card for entry 7716770

Preview

Coordinates	7716770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H72 B2 F8 Fe N10 O2
Calculated formula	C58 H72 B2 F8 Fe N10 O2
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	10.9798 ± 0.0001 Å
b	11.8879 ± 0.0001 Å
c	13.1624 ± 0.0001 Å
α	107.344 ± 0.001°
β	110.677 ± 0.001°
γ	103.158 ± 0.001°
Cell volume	1423.71 ± 0.03 Å³
Cell temperature	89.9 ± 0.3 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7716770.cif
293583	2024-07-30	cif/ Adding structures of 7716767, 7716768, 7716769, 7716770, 7716771 via cif-deposit CGI script.	7716770.cif