Crystallography Open Database

Information card for entry 1550925

Preview

Coordinates	1550925.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cage-pf6
Formula	C86 H72 F36 N16 P6
Calculated formula	C86 H72 F36 N16 P6
SMILES	n1c2nc3nc1c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1nc(nc(n1)c1ccc(C[n+]4ccc(c5cc[n+](Cc6ccc3cc6)cc5)cc4)cc1)c1ccc(C[n+]3ccc(c4cc[n+](Cc5ccc2cc5)cc4)cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC
Title of publication	Guest recognition enhanced by lateral interactions
Authors of publication	Jiao, Tianyu; Cai, Kang; Liu, Zhichang; Wu, Guangcheng; Shen, Libo; Cheng, Chuyang; Feng, Yuanning; Stern, Charlotte L.; Stoddart, J. Fraser; Li, Hao
Journal of publication	Chemical Science
Year of publication	2019
a	13.902 ± 0.0014 Å
b	19.595 ± 0.002 Å
c	25.262 ± 0.002 Å
α	83.509 ± 0.008°
β	84.344 ± 0.008°
γ	85.297 ± 0.008°
Cell volume	6786.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.2601
Residual factor for significantly intense reflections	0.2253
Weighted residual factors for significantly intense reflections	0.5065
Weighted residual factors for all reflections included in the refinement	0.5309
Goodness-of-fit parameter for all reflections included in the refinement	2.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214725 (current)	2019-04-24	cif/ Adding structures of 1550924, 1550925, 1550926, 1550927, 1550928 via cif-deposit CGI script.	1550925.cif