Crystallography Open Database

Information card for entry 4133635

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Structure parameters

Formula	C48 H20 Cl4 N12 O12
Calculated formula	C48 H20 Cl4 N12 O12
SMILES	Clc1nc2Oc3cccc(Oc4nc(Oc5cc(cc(Oc(n1)n2)c5)C(=O)Oc1cc2c(cc1)ccc(OC(=O)c1cc5Oc6nc(Cl)nc(Oc7cccc(Oc8nc(Oc(c5)c1)nc(Cl)n8)c7)n6)c2)nc(Cl)n4)c3
Title of publication	Toward Anion-π Interactions Directed Self-Assembly with Predesigned Dual Macrocyclic Receptors and Dianions.
Authors of publication	Tuo, De-Hui; Liu, Wei; Wang, Xue-Yuan; Wang, Xu-Dong; Ao, Yu-Fei; Wang, Qi-Qiang; Li, Zhi-Yan; Wang, De-Xian
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	2
Pages of publication	1118 - 1125
a	16.2491 ± 0.0006 Å
b	13.0217 ± 0.0005 Å
c	26.5922 ± 0.0011 Å
α	90°
β	96.52 ± 0.003°
γ	90°
Cell volume	5590.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1493
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4133635.cif
243374	2019-11-26	cif/ Adding structures of 4133635 via cif-deposit CGI script.	4133635.cif