Crystallography Open Database

Information card for entry 4134129

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Structure parameters

Formula	C32 H30 F12 N4 O4 P2
Calculated formula	C32 H30 F12 N4 O4 P2
SMILES	C1(=O)c2ccc3c4c(ccc(C(=O)N1CC[NH+](C)C)c24)c1ccc2C(=O)N(C(=O)c4ccc3c1c24)CC[NH+](C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	XCage: A Tricyclic Octacationic Receptor for Perylene Diimide with Picomolar Affinity in Water.
Authors of publication	Liu, Wenqi; Bobbala, Sharan; Stern, Charlotte L.; Hornick, Jessica; Liu, Yugang; Enciso, Alan Enrique; Scott, Evan A.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	6.009 ± 0.002 Å
b	8.492 ± 0.003 Å
c	16.817 ± 0.006 Å
α	81.867 ± 0.007°
β	86.681 ± 0.008°
γ	71.757 ± 0.007°
Cell volume	806.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4134129.cif
247855	2020-02-05	cif/ Adding structures of 4134129 via cif-deposit CGI script.	4134129.cif