Crystallography Open Database

Information card for entry 4127186

Preview

Coordinates	4127186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 O10
Calculated formula	C60 H82 O10
SMILES	O(c1c2Cc3cc(OCC)c(Cc4cc(OCC)c(Cc5cc(OCC)c(Cc6cc(OCC)c(Cc(c1)c(OCC)c2)cc6OCC)cc5OCC)cc4OCC)cc3OCC)CC.CCCCC
Title of publication	Linear Positional Isomer Sorting in Nonporous Adaptive Crystals of a Pillar[5]arene.
Authors of publication	Jie, Kecheng; Zhou, Yujuan; Li, Errui; Zhao, Run; Liu, Ming; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	43.4083 ± 0.0019 Å
b	15.7004 ± 0.0007 Å
c	16.1394 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	10999.4 ± 0.8 Å³
Cell temperature	170.1 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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