Crystallography Open Database

Information card for entry 7056217

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Structure parameters

Formula	C33 H31 Br2 Fe N6 O2
Calculated formula	C33 H31 Br2 Fe N6 O2
Title of publication	Series of High Spin Mononuclear Iron(III) Complexes with Schiff Base ligands derived from 2-hydroxybenzophenones
Authors of publication	Pogány, Lukáš; Moncol, Jan; Pavlik, Jan; Salitros, Ivan
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	13
Pages of publication	5904 - 5915
a	10.1152 ± 0.0003 Å
b	13.0131 ± 0.0003 Å
c	13.8985 ± 0.0004 Å
α	101.157 ± 0.002°
β	96.653 ± 0.002°
γ	110.337 ± 0.002°
Cell volume	1649.33 ± 0.08 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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