Crystallography Open Database

Information card for entry 4132113

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Coordinates	4132113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 N6 O6 S
Calculated formula	C35 H34 N6 O6 S
Title of publication	Controllable Self-Assembly of Macrocycles in Water for Isolating Aromatic Hydrocarbon Isomers.
Authors of publication	Wu, Guangcheng; Wang, Cai-Yun; Jiao, Tianyu; Zhu, Huangtianzhi; Huang, Feihe; Li, Hao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	18
Pages of publication	5955 - 5961
a	12.3237 ± 0.0006 Å
b	13.4102 ± 0.0007 Å
c	13.7397 ± 0.0006 Å
α	74.526 ± 0.004°
β	85.761 ± 0.003°
γ	67.151 ± 0.003°
Cell volume	2015.52 ± 0.18 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2012
Residual factor for significantly intense reflections	0.1579
Weighted residual factors for significantly intense reflections	0.4367
Weighted residual factors for all reflections included in the refinement	0.4692
Goodness-of-fit parameter for all reflections included in the refinement	1.67
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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