Crystallography Open Database

Information card for entry 7064278

Preview

Coordinates	7064278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H110.72 B6 Cl6 F12 Fe N40 O8.36
Calculated formula	C98 H110 B6 Cl6 F12 Fe N40 O8.36
Title of publication	Linkage isomerism in a homoleptic Fe(ii) complex with BODIPY-1H-tetrazole ligands
Authors of publication	Schöbinger, Matthias; Huber, Martin; Stöger, Berthold; Weinberger, Peter
Journal of publication	New Journal of Chemistry
Year of publication	2026
a	13.6265 ± 0.0017 Å
b	15.0163 ± 0.0014 Å
c	16.2071 ± 0.0019 Å
α	77.116 ± 0.009°
β	70.89 ± 0.01°
γ	66.469 ± 0.008°
Cell volume	2856.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7064278.html