Crystallography Open Database

Information card for entry 4134587

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Coordinates	4134587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H93 Cl O12
Calculated formula	C70 H93 Cl O12
Title of publication	Highly Selective Removal of Trace Isomers by Nonporous Adaptive Pillararene Crystals for Chlorobutane Purification.
Authors of publication	Zhou, Yujuan; Jie, Kecheng; Zhao, Run; Li, Errui; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	12.3608 ± 0.001 Å
b	14.645 ± 0.0012 Å
c	23.0103 ± 0.0017 Å
α	79.48 ± 0.005°
β	74.424 ± 0.005°
γ	65.366 ± 0.005°
Cell volume	3635.4 ± 0.5 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102.36 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	0.2539
Residual factor for significantly intense reflections	0.2134
Weighted residual factors for significantly intense reflections	0.4221
Weighted residual factors for all reflections included in the refinement	0.4429
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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