Crystallography Open Database

Information card for entry 7109717

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Coordinates	7109717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H126 F12 N4 O24 P2
Calculated formula	C94 H126 F12 N4 O24 P2
Title of publication	A pillar[6]arene with mono(ethylene oxide) substituents: synthesis and complexation with diquat
Authors of publication	Xiaodong Chi; Min Xue; Yingjie Ma; Xuzhou Yan; Feihe Huang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	8175
a	39.5938 ± 0.0013 Å
b	13.3342 ± 0.0003 Å
c	38.3519 ± 0.0008 Å
α	90°
β	100.616 ± 0.003°
γ	90°
Cell volume	19901.4 ± 0.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.2097
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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