Crystallography Open Database

Information card for entry 4126633

Preview

Coordinates	4126633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H84 I2 O12
Calculated formula	C66 H84 I2 O12
SMILES	c1(cc2c(OCC)cc1Cc1cc(OCC)c(Cc3cc(OCC)c(Cc4c(cc(c(c4)OCC)Cc4cc(OCC)c(Cc5cc(OCC)c(C2)cc5OCC)cc4OCC)OCC)cc3OCC)cc1OCC)OCC.II
Title of publication	Reversible Iodine Capture by Non-Porous Pillar[6]arene Crystals.
Authors of publication	Jie, Kecheng; Zhou, Yujuan; Li, Errui; Li, Zhengtao; Zhao, Run; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.4135 ± 0.0005 Å
b	13.1885 ± 0.0006 Å
c	13.7554 ± 0.0007 Å
α	106.47 ± 0.002°
β	103.657 ± 0.002°
γ	110.715 ± 0.002°
Cell volume	1570.83 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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