Crystallography Open Database

Information card for entry 7720012

7720011 << 7720012 >> 7720013

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Coordinates	7720012.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Mn1_PhONa
Formula	C45 H60 F5 Mn N2 O5
Calculated formula	C45 H58 F5 Mn N2 O4
Title of publication	Crystallographic Evidence of a Trinuclear (salen)Manganese(IV/III/IV)-μ-Oxo Formed during Catalytic C(sp3)–H Oxidation Reactions
Authors of publication	Paul, Bhaswati; Dabare, Kusalvin; Bocarsly, Joshua D.; Mills, L. Reginald
Journal of publication	Dalton Transactions
Year of publication	2026
a	11.7342 ± 0.0003 Å
b	14.6513 ± 0.0004 Å
c	15.2022 ± 0.0004 Å
α	64.452 ± 0.002°
β	75.527 ± 0.002°
γ	87.51 ± 0.002°
Cell volume	2277.01 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0535
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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