Crystallography Open Database

Information card for entry 7716242

Preview

Coordinates	7716242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 B2 Fe N8 O
Calculated formula	C25 H28 B2 Fe N8 O
Title of publication	A combined theoretical and experimental approach to determine the right choice of co-ligand to impart spin crossover in Fe(II) complexes based on 1,3,4-oxadiazole ligands.
Authors of publication	Sundaresan, Sriram; Eppelsheimer, Julian; Gera, Esha; Wiener, Lukas; Carrella, Luca M.; Vignesh, Kuduva R.; Rentschler, Eva
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	24
Pages of publication	10303 - 10317
a	23.819 ± 0.002 Å
b	11.1057 ± 0.0007 Å
c	20.709 ± 0.0017 Å
α	90°
β	91.611 ± 0.007°
γ	90°
Cell volume	5475.9 ± 0.7 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 K
Number of distinct elements	6
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	0.058
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292999 (current)	2024-07-05	cif/ Updating files of 7716239, 7716240, 7716241, 7716242, 7716243, 7716244, 7716245, 7716246 Original log message: Adding full bibliography for 7716239--7716246.cif.	7716242.cif
292147	2024-06-01	cif/ Adding structures of 7716239, 7716240, 7716241, 7716242, 7716243, 7716244, 7716245, 7716246 via cif-deposit CGI script.	7716242.cif