Crystallography Open Database

Information card for entry 1556397

Preview

Coordinates	1556397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H60 O10
Calculated formula	C66 H60 O10
SMILES	COc1c(c(c2Cc3ccc4C5c6ccc(Cc7c(c(c(c(Cc8ccc9C%10c%11ccc(Cc1c2)c(OC)c%11C(c1c%10cccc1)c9c8OC)c7)OC)OC)OC)c(OC)c6C(c1c5cccc1)c4c3OC)OC)OC
Title of publication	Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives
Authors of publication	Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	140
a	11.429 ± 0.002 Å
b	11.955 ± 0.002 Å
c	12.714 ± 0.003 Å
α	72.18 ± 0.03°
β	70.44 ± 0.03°
γ	70.84 ± 0.03°
Cell volume	1508.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2766
Weighted residual factors for all reflections included in the refinement	0.2907
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
244433 (current)	2019-11-28	cif/ Adding structures of 1556395, 1556396, 1556397, 1556398, 1556399 via cif-deposit CGI script.	1556397.cif