Crystallography Open Database

Information card for entry 4111293

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Structure parameters

Chemical name	Manganese(III) 5,10,15-tris(pentafluorophenyl)corrole Ethyl Acetate, Ethyl Acetate solvate
Formula	C45 H24 F15 Mn N4 O4
Calculated formula	C45 H24 F15 Mn N4 O4
SMILES	[Mn]123([O]=C(OCC)C)n4c5ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(c1n3c5cc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=C(OCC)C
Title of publication	Mechanism of Catalytic Aziridination with Manganese Corrole: The Often Postulated High-Valent Mn(V) Imido Is Not the Group Transfer Reagent
Authors of publication	Michael J. Zdilla; Mahdi M. Abu-Omar
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16971 - 16979
a	14.8543 ± 0.0004 Å
b	38.0136 ± 0.0015 Å
c	7.455 ± 0.0002 Å
α	90°
β	105.103 ± 0.002°
γ	90°
Cell volume	4064.2 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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