Crystallography Open Database

Information card for entry 1572369

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Coordinates	1572369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Fe O6
Calculated formula	C15 H21 Fe O6
Title of publication	On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.
Authors of publication	Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	5
a	15.35 ± 0.05 Å
b	13.56 ± 0.07 Å
c	16.5 ± 0.05 Å
α	90°
β	90°
γ	90°
Cell volume	3434 ± 2 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2098
Residual factor for significantly intense reflections	0.1746
Weighted residual factors for significantly intense reflections	0.4012
Weighted residual factors for all reflections included in the refinement	0.4211
Goodness-of-fit parameter for all reflections included in the refinement	1.0439
Diffraction radiation wavelength	0.01967 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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