Crystallography Open Database

Information card for entry 4127853

Preview

Coordinates	4127853.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C80
Chemical name	N,N',N'',N''',N''''-pentakis(2,6-diisopropylphenyl)pentanaphtho [3,4,4a,5,6-bcde:3,4,4a,5,6-ghij:3,4,4a,5,6-lmno:3,4,4a,5,6- qrst:3,4,4a,5,6-vwxy]circumcorannulene-4,5:8,9:1,20:12,13:16,17- pentakis(dicarboximide)
Formula	C140 H95 N5 O10
Calculated formula	C140 H95 N5 O10
Title of publication	Synthesis of a Carbon Nanocone by Cascade Annulation.
Authors of publication	Shoyama, Kazutaka; Würthner, Frank
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	33
Pages of publication	13008 - 13012
a	20.0504 ± 0.001 Å
b	23.9374 ± 0.001 Å
c	38.7986 ± 0.0018 Å
α	90°
β	92.015 ± 0.003°
γ	90°
Cell volume	18610 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1228
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221024 (current)	2019-11-02	cif/ Adding structures of 4127853 via cif-deposit CGI script.	4127853.cif