Crystallography Open Database

Information card for entry 7130461

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Coordinates	7130461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H194 O33 S6
Calculated formula	C146 H167 O29 S6
Title of publication	Dynamic combinatorial libraries of a dimercapto-pillar[5]arene.
Authors of publication	Luo, Jinwen; Guo, Yunlong; Li, Ping; Sue, Andrew C.-H.; Cheng, Chuyang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	62
Pages of publication	8646 - 8649
a	12.3614 ± 0.0006 Å
b	23.4929 ± 0.0013 Å
c	27.5134 ± 0.0014 Å
α	98.883 ± 0.002°
β	93.032 ± 0.002°
γ	103.195 ± 0.002°
Cell volume	7653.4 ± 0.7 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.1007
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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