Crystallography Open Database

Information card for entry 7108401

Preview

Coordinates	7108401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H47 Cl3 O10
Calculated formula	C44.5 H47 Cl3 O10
SMILES	O(c1c2cc(OC)c(Cc3c(OC)cc(c(OC)c3)CC3=CC(=O)C(=CC3=O)Cc3c(OC)cc(Cc4c(OC)cc(c(OC)c4)C2)c(OC)c3)c1)C.ClCCl.ClCCl
Title of publication	Syntheses of a pillar[4]arene[1]quinone and a difunctionalized pillar[5]arene by partial oxidation
Authors of publication	Chengyou Han; Zibin Zhang; Guocan Yu; Feihe Huang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9876
a	36.5565 ± 0.0004 Å
b	20.67542 ± 0.00018 Å
c	22.5397 ± 0.0002 Å
α	90°
β	92.9319 ± 0.0009°
γ	90°
Cell volume	17013.7 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7108401.html