Crystallography Open Database

Information card for entry 1553864

Preview

Coordinates	1553864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H84 O10
Calculated formula	C81 H84 O10
SMILES	O(c1c2cc(OC)c(c1)Cc1c(OCc3ccccc3)cc(c(OC)c1)Cc1c(OCc3ccccc3)cc(c(OC)c1)Cc1c(OC)cc(c(OCc3ccccc3)c1)Cc1c(OC)cc(c(OCc3ccccc3)c1)C2)Cc1ccccc1.CCCCCC
Title of publication	A new approach for the synthesis of mono- and A1/A2-dihydroxy-substituted pillar[5]arenes and their complexation with alkyl alcohols in solution and in the solid state
Authors of publication	Al-Azemi, Talal F.; Mohamod, Abdirahman A.; Vinodh, Mickey; Alipour, Fatemeh H.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	1
Pages of publication	10
a	12.31 ± 0.03 Å
b	16.48 ± 0.04 Å
c	18.98 ± 0.04 Å
α	83.427 ± 0.016°
β	80.887 ± 0.014°
γ	69.254 ± 0.017°
Cell volume	3548 ± 14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.3047
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236101 (current)	2019-11-24	cif/ Adding structures of 1553856, 1553857, 1553858, 1553859, 1553860, 1553861, 1553862, 1553863, 1553864, 1553865 via cif-deposit CGI script.	1553864.cif