Crystallography Open Database

Information card for entry 1553862

Preview

Coordinates	1553862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H85 O12
Calculated formula	C82 H85 O12
SMILES	O(c1cc2c(OC)cc1Cc1cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(C2)cc5OCc2ccccc2)cc4OCc2ccccc2)cc3OCc2ccccc2)cc1OCc1ccccc1)Cc1ccccc1.O=C(OCC)C.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	16.77 ± 0.04 Å
b	21.69 ± 0.05 Å
c	18.89 ± 0.04 Å
α	90°
β	93.48 ± 0.04°
γ	90°
Cell volume	6858 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1553862.cif
236101	2019-11-24	cif/ Adding structures of 1553856, 1553857, 1553858, 1553859, 1553860, 1553861, 1553862, 1553863, 1553864, 1553865 via cif-deposit CGI script.	1553862.cif