Crystallography Open Database

Information card for entry 4103379

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Structure parameters

Formula	C41 H22 Br4 F5 Mn N4 O2
Calculated formula	C41 H22 Br4 F5 Mn N4 O2
SMILES	[Mn]123(n4c5ccc4C(=c4ccc(C(=c6ccc(=C(c7ccc5n37)c3c(Br)cccc3Br)n26)c2c(F)c(F)c(F)c(F)c2F)[n]14)c1c(Br)cccc1Br)[O]=C(C)OCC
Title of publication	Oxygen Atom Transfer Reactions from Isolated (Oxo)manganese(V) Corroles to Sulfides
Authors of publication	Anil Kumar; Israel Goldberg; Mark Botoshansky; Yekaterina Buchman; Zeev Gross
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	15233 - 15245
a	11.7695 ± 0.0002 Å
b	16.4116 ± 0.0003 Å
c	19.4712 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3760.99 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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