Crystallography Open Database

Information card for entry 4135338

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Structure parameters

Formula	C51 H60 Cl N3 O12
Calculated formula	C51 H60 Cl N3 O12
SMILES	[Cl-].O1c2c3Cc4cc(OC)c(Cc5c(OC)cc(Cc6c(OC)cc(Cc7c(OC)cc(Cc(c2)c(OCC(=O)NCC[NH2+]CCNC(=O)C1)c3)c(OC)c7)c(OC)c6)c(OC)c5)cc4OC
Title of publication	Acid/Base-Tunable Unimolecular Chirality Switching of a Pillar[5]azacrown <i>Pseudo</i>[1]Catenane.
Authors of publication	Liang, Haozhong; Hua, Bin; Xu, Fan; Gan, Li-She; Shao, Li; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	46
Pages of publication	19772 - 19778
a	11.8167 ± 0.0009 Å
b	19.4344 ± 0.0018 Å
c	20.4342 ± 0.0017 Å
α	90°
β	95.609 ± 0.003°
γ	90°
Cell volume	4670.3 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.0805
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1668
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135338.cif
259515	2020-12-04	cif/ Updating files of 4135334, 4135335, 4135336, 4135337, 4135338 Original log message: Adding full bibliography for 4135334--4135338.cif.	4135338.cif
259024	2020-11-07	cif/ Adding structures of 4135338 via cif-deposit CGI script.	4135338.cif