Crystallography Open Database

Information card for entry 4118702

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Structure parameters

Formula	C75 H100 O20
Calculated formula	C75 H100 O20
SMILES	O(c1c2Cc3cc(OCC(=O)OC)c(Cc4cc(OCC(=O)OC)c(Cc5cc(OCC(=O)OC)c(Cc6cc(OCC(=O)OC)c(Cc(c1)c(OCCCCC)c2)cc6OCCCCC)cc5OCCCCC)cc4OCCCCC)cc3OCCCCC)CC(=O)OC
Title of publication	An Amphiphilic Pillar[5]arene: Synthesis, Controllable Self-Assembly in Water, and Application in Calcein Release and TNT Adsorption
Authors of publication	Yong Yao; Min Xue; Jianzhuang Chen; Mingming Zhang; Feihe Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	15712 - 15715
a	21.5208 ± 0.0008 Å
b	19.0796 ± 0.0005 Å
c	22.3223 ± 0.0008 Å
α	90°
β	114.517 ± 0.004°
γ	90°
Cell volume	8339.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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