Crystallography Open Database

Information card for entry 1549479

Preview

Coordinates	1549479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 Cl2 F7 N O Sb
Calculated formula	C50 H33 Cl2 F7 N O Sb
SMILES	[Sb](F)(F)(F)(F)([F-])F.ClCCl.Fc1cc2C(=C(Oc3[n+]4c(c(c(c1)c23)c1ccccc1)c1ccccc1c(c4c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Annulation cascade of arylnitriles with alkynes to stable delocalized PAH carbocations via intramolecular rhodium migration
Authors of publication	Yin, Jiangliang; Zhou, Fulin; Zhu, Lei; Yang, Mufan; Lan, Yu; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2018
a	28.6364 ± 0.0008 Å
b	28.6364 ± 0.0008 Å
c	29.7717 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	21143.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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