Crystallography Open Database

Information card for entry 1553856

Preview

Coordinates	1553856.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Benzoxymethoxy Pillerene
Formula	C81 H82 O10
Calculated formula	C81 H82 O10
SMILES	C(c1ccccc1)Oc1c2cc(OC)c(c1)Cc1cc(OC)c(cc1OCc1ccccc1)Cc1cc(OCc3ccccc3)c(cc1OC)Cc1cc(OC)c(cc1OCc1ccccc1)Cc1cc(OCc3ccccc3)c(cc1OC)C2.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	12.0438 ± 0.0011 Å
b	14.5042 ± 0.0014 Å
c	22.049 ± 0.003 Å
α	72.623 ± 0.005°
β	76.291 ± 0.005°
γ	77.888 ± 0.005°
Cell volume	3530.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.2028
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2834
Weighted residual factors for all reflections included in the refinement	0.3483
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1553856.cif