Crystallography Open Database

Information card for entry 1532466

Preview

Coordinates	1532466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H129 F18 N3 O18 P3
Calculated formula	C138 H129 F18 N3 O18 P3
Title of publication	Oxatub[4]arene: a smart macrocyclic receptor with multiple interconvertible cavities
Authors of publication	Jia, Fei; He, Zhenfeng; Yang, Liu-Pan; Pan, Zhi-Sheng; Yi, Min; Jiang, Ren-Wang; Jiang, Wei
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6731
a	43.2165 ± 0.0013 Å
b	43.2165 ± 0.0013 Å
c	12.4664 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	20163.7 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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