Crystallography Open Database

Information card for entry 7108400

Preview

Coordinates	7108400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H50 Cl4 O10
Calculated formula	C45 H48 Cl4 O10
SMILES	ClCCl.ClCCl.Oc1c2Cc3c(OC)cc(Cc4c(OC)cc(Cc5c(OC)cc(Cc6c(OC)cc(Cc(c(O)c2)c1)c(OC)c6)c(OC)c5)c(OC)c4)c(OC)c3
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	21.17 ± 0.0012 Å
b	12.0046 ± 0.0005 Å
c	17.9282 ± 0.0009 Å
α	90°
β	99.384 ± 0.005°
γ	90°
Cell volume	4495.3 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.2693
Weighted residual factors for all reflections included in the refinement	0.2784
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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