Crystallography Open Database

Information card for entry 4132111

Preview

Coordinates	4132111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 F12 N8 O3 P2
Calculated formula	C40 H44 F12 N8 O3 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1NN=Cc2cccc3c[n+](Cc4ccc(C[n+]5cc6cccc(C=NNC(=O)CCCCCC1)c6cc5)cc4)ccc23.O.N#CC.N#CC
Title of publication	Controllable Self-Assembly of Macrocycles in Water for Isolating Aromatic Hydrocarbon Isomers.
Authors of publication	Wu, Guangcheng; Wang, Cai-Yun; Jiao, Tianyu; Zhu, Huangtianzhi; Huang, Feihe; Li, Hao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	18
Pages of publication	5955 - 5961
a	8.8956 ± 0.0002 Å
b	11.9078 ± 0.0003 Å
c	21.3431 ± 0.0005 Å
α	87.772 ± 0.001°
β	84.389 ± 0.001°
γ	73.354 ± 0.001°
Cell volume	2155.55 ± 0.09 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 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	0.0398
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
242154 (current)	2019-11-26	cif/ Adding structures of 4132111 via cif-deposit CGI script.	4132111.cif