Crystallography Open Database

Information card for entry 4126148

Preview

Coordinates	4126148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H87 N9
Calculated formula	C84 H87 N9
SMILES	c12c(c(c(=C(c3c(c(c([nH]3)c3nc(c4c(c(c(=C(c5c(c(c([nH]5)c5nc(c6c(c(c(=C(c7c(c(c([nH]7)c7nc2ccc7)CC)CC)c2ccccc2)n6)CC)CC)ccc5)CC)CC)c2ccccc2)n4)CC)CC)ccc3)CC)CC)c2ccccc2)n1)CC)CC
Title of publication	Expanded Rosarin: A Versatile Fullerene (C60) Receptor.
Authors of publication	Ke, Xian-Sheng; Kim, Taeyeon; Brewster, 2nd, James T; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	13
Pages of publication	4627 - 4630
a	33.1271 ± 0.0007 Å
b	33.1271 ± 0.0007 Å
c	10.8586 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	10319.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
197282 (current)	2017-06-04	cif/ Adding structures of 4126148 via cif-deposit CGI script.	4126148.cif