Crystallography Open Database

Information card for entry 4120849

4120848 << 4120849 >> 4120850

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Coordinates	4120849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H39 F24 Fe N7 Sb2
Calculated formula	C42 H39 F24 Fe N7 Sb2
Title of publication	Catalyst-Controlled Aliphatic C-H Oxidations with a Predictive Model for Site-Selectivity
Authors of publication	Paul E. Gormisky; M. Christina White
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14052 - 14055
a	12.723 ± 0.0018 Å
b	17.163 ± 0.002 Å
c	12.9667 ± 0.0018 Å
α	90°
β	115.038 ± 0.001°
γ	90°
Cell volume	2565.4 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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