Crystallography Open Database

Information card for entry 4128913

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Structure parameters

Formula	C87 H86 O10
Calculated formula	C87 H86 O10
SMILES	O=C(CCCC)C.O(c1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(cc(Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)C2)c(c1)C#Cc1c2c(cc3c1cccc3)cccc2)C#Cc1c2c(cc3c1cccc3)cccc2)C.O=C(CCCC)C
Title of publication	Alkyl Chain Length-Selective Vapor-Induced Fluorochromism of Pillar[5]arene-Based Nonporous Adaptive Crystals.
Authors of publication	Li, Qi; Zhu, Huangtianzhi; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	34
Pages of publication	13290 - 13294
a	13.9839 ± 0.0003 Å
b	35.7918 ± 0.0007 Å
c	15.4191 ± 0.0003 Å
α	90°
β	108.881 ± 0.001°
γ	90°
Cell volume	7302.1 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.98 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1533
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.2711
Weighted residual factors for all reflections included in the refinement	0.3177
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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