Crystallography Open Database

Information card for entry 4127686

Preview

Coordinates	4127686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H49 Cl4 F6 Sb
Calculated formula	C50 H49 Cl4 F6 Sb
Title of publication	[6]Cyclo-<i>para</i>-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character.
Authors of publication	Li, Zhengtao; Gopalakrishna, Tullimilli Y.; Han, Yi; Gu, Yanwei; Yuan, Liu; Zeng, Wangdong; Casanova, David; Wu, Jishan
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16266 - 16270
a	15.4802 ± 0.0005 Å
b	20.4445 ± 0.0005 Å
c	14.8005 ± 0.0004 Å
α	90°
β	102.362 ± 0.001°
γ	90°
Cell volume	4575.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0835
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220883 (current)	2019-11-02	cif/ Adding structures of 4127686 via cif-deposit CGI script.	4127686.cif