Crystallography Open Database

Information card for entry 1566922

Preview

Coordinates	1566922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H99 Cl9 O12
Calculated formula	C108 H99 Cl9 O12
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc(OC)c(c1)Cc1ccc(cc1)c1cc3c4ccc(Cc5c(OC)cc(c(OC)c5)Cc5c(OC)cc(c(OC)c5)Cc5ccc(cc5)c5cc(c6ccc(Cc7c(OC)cc(c(OC)c7)Cc7c(OC)cc(c(OC)c7)Cc7ccc(cc7)c(c1)c3)cc6)cc(c1ccc(Cc3c(OC)cc(c(OC)c3)C2)cc1)c5)cc4)C
Title of publication	Cagearenes: synthesis, characterization, and application for programmed vapor release
Authors of publication	Fang, Shuai; Wang, Mengbin; Wu, Yating; Guo, Qing-Hui; Li, Errui; Li, Hao; Huang, Feihe
Journal of publication	Chemical Science
Year of publication	2022
a	14.9569 ± 0.0004 Å
b	17.9039 ± 0.0005 Å
c	22.5745 ± 0.0006 Å
α	69.1 ± 0.002°
β	74.702 ± 0.002°
γ	88.173 ± 0.002°
Cell volume	5434.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1389
Residual factor for significantly intense reflections	0.1124
Weighted residual factors for significantly intense reflections	0.2558
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275082 (current)	2022-05-06	cif/ Adding structures of 1566922, 1566923, 1566924, 1566925 via cif-deposit CGI script.	1566922.cif