Crystallography Open Database

Information card for entry 4032962

Preview

Coordinates	4032962.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	Constitutional Isomers of Pentahydroxy-Functionalized Pillar[5]arenes: Synthesis, Characterization, and Crystal Structures.
Authors of publication	Al-Azemi, Talal F; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	20
Pages of publication	10945 - 10952
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

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