Crystallography Open Database

Information card for entry 7121081

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Structure parameters

Formula	C69 H82 O11
Calculated formula	C69 H82 O11
SMILES	O(c1c2Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(C(=C(c4ccccc4)c4ccccc4)c4c(OCC)cc(c(OCC)c4)Cc4cc(OCC)c(cc4OCC)Cc(c1)c(OCC)c2)c(OCC)c3)CC.CO
Title of publication	Conformation-controlled emission of AIE luminogen: a tetraphenylethene embedded pillar[5]arene skeleton.
Authors of publication	Han, Bin; Zhu, Linpeng; Wang, Xi; Bai, Ming; Jiang, Jianzhuang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	7
Pages of publication	837 - 840
a	14.0656 ± 0.0009 Å
b	14.8922 ± 0.001 Å
c	17.0774 ± 0.001 Å
α	71.093 ± 0.006°
β	76.182 ± 0.005°
γ	65.437 ± 0.006°
Cell volume	3055.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2433
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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