Crystallography Open Database

Information card for entry 7239437

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Coordinates	7239437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H72 Br12 O12
Calculated formula	C66 H72 Br12 O12
Title of publication	A water-soluble pillar[6]arene: synthesis, host‒guest chemistry, controllable self-assembly, and application in controlled release
Authors of publication	Yao, Yong; Li, Jinying; Dai, Jing; Chi, Xiaodong; Xue, Min
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	18
Pages of publication	9039
a	11.9742 ± 0.0004 Å
b	13.6564 ± 0.0005 Å
c	24.0532 ± 0.0009 Å
α	89.32 ± 0.003°
β	79.331 ± 0.003°
γ	84.985 ± 0.003°
Cell volume	3850.5 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 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	0.0789
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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