Crystallography Open Database

Information card for entry 4103375

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Structure parameters

Formula	C38 H18 F10 N4 O
Calculated formula	C38 H18 F10 N4 O
SMILES	c12ccc(C(=c3ccc(=C(c4ccc(C(=c5ccc1n5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1ccc(cc1)OC)[nH]3)c1c(c(c(c(c1F)F)F)F)F)[nH]2
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	15.4003 ± 0.0003 Å
b	16.0686 ± 0.0002 Å
c	16.5517 ± 0.0003 Å
α	67.4337 ± 0.0006°
β	64.9752 ± 0.0006°
γ	75.2821 ± 0.0006°
Cell volume	3406.59 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	0.914
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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