Crystallography Open Database

Information card for entry 7064281

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Coordinates	7064281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.62 H98.5 B4 Cl2 F8 Fe N24 O12.62
Calculated formula	C70.628 H94 B4 Cl2 F8 Fe N24 O12.628
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	33.0397 ± 0.0009 Å
b	14.6823 ± 0.0003 Å
c	17.0224 ± 0.0005 Å
α	90°
β	95.455 ± 0.002°
γ	90°
Cell volume	8220.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0664
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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

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