Crystallography Open Database

Information card for entry 4103382

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Structure parameters

Formula	C44 H25 Cl6 Mn N4 O S
Calculated formula	C44 H25 Cl6 Mn N4 O S
SMILES	[Mn]123(n4c5ccc4C(=c4ccc(C(=c6ccc(=C(c7ccc5n37)c3c(Cl)cccc3Cl)n26)c2c(Cl)cccc2Cl)[n]14)c1c(Cl)cccc1Cl)[O]=S(c1ccccc1)C
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	12.6988 ± 0.0002 Å
b	13.4937 ± 0.0002 Å
c	22.5901 ± 0.0005 Å
α	90°
β	95.0013 ± 0.0007°
γ	90°
Cell volume	3856.16 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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