Crystallography Open Database

Information card for entry 1570510

Preview

Coordinates	1570510.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S5
Chemical name	S5
Formula	C60 H46 N4
Calculated formula	C60 H46 N4
SMILES	c1(ccncc1)/C=C/c1ccc(c2c(c(C)c(c3ccc(/C=C/c4ccncc4)cc3)c(c2C)c2ccc(cc2)/C=C/c2ccncc2)c2ccc(cc2)/C=C/c2ccncc2)cc1
Title of publication	Cucurbituril-based supramolecular host-guest complexes: single-crystal structures and dual-state fluorescence enhancement.
Authors of publication	Wang, Hui; Liu, Hui; Wang, Mingsen; Hou, Jiaheng; Li, Yongjun; Wang, Yuancheng; Zhao, Yingjie
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	458 - 465
a	15.447 ± 0.002 Å
b	5.8857 ± 0.0006 Å
c	29.629 ± 0.004 Å
α	90°
β	91.258 ± 0.005°
γ	90°
Cell volume	2693.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1365
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
289418 (current)	2024-02-04	cif/ Updating files of 1570510, 1570511, 1570512 Original log message: Adding full bibliography for 1570510--1570512.cif.	1570510.cif
288055	2023-12-06	cif/ Adding structures of 1570510, 1570511, 1570512 via cif-deposit CGI script.	1570510.cif