Crystallography Open Database

Information card for entry 1549480

Preview

Structure parameters

Formula	C51.5 H35 Cl F6 N O3 Sb
Calculated formula	C51.5 H35 Cl F6 N O3 Sb
SMILES	[Sb](F)(F)(F)(F)([F-])F.ClCCl.O1C(=C(c2c3c(c(c4[n+](c(c(c5c4cccc5)c4ccccc4)c4ccccc4)c13)c1ccccc1)cc(c2)C(=O)OC)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	9.14367 ± 0.00015 Å
b	44.3544 ± 0.0008 Å
c	12.23171 ± 0.00019 Å
α	90°
β	109.948 ± 0.0017°
γ	90°
Cell volume	4663.08 ± 0.14 Å³
Cell temperature	296.7 ± 0.8 K
Ambient diffraction temperature	296.7 ± 0.8 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2355
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549480.cif
208010	2018-05-29	cif/ Adding structures of 1549479, 1549480 via cif-deposit CGI script.	1549480.cif