Crystallography Open Database

Information card for entry 7223956

Preview

Coordinates	7223956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H52 Cl4 F2 N4 O18
Calculated formula	C57 H52 Cl4 F2 N4 O18
SMILES	Fc1cc(Oc2c3cc(Oc4cc(F)c(N(=O)=O)cc4N(=O)=O)c(c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)Cc2c(OC)cc(c(OC)c2)C3)c(N(=O)=O)cc1N(=O)=O.ClCCl.ClCCl
Title of publication	Pillar[5]arene derivatives containing two dinitrophenyl rings: Syntheses, conformations and the tubular self assembly in the solid state
Authors of publication	Xue, Min; Xu, Xiaoyan; An, Jianggen; Wang, Jie; Yang, Yong; Liu, Yongsong
Journal of publication	RSC Adv.
Year of publication	2016
a	10.9412 ± 0.0005 Å
b	15.9438 ± 0.0006 Å
c	37.9153 ± 0.0015 Å
α	90°
β	102.511 ± 0.004°
γ	90°
Cell volume	6457.1 ± 0.5 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
174786 (current)	2016-01-22	cif/ Adding structures of 7223956, 7223957 via cif-deposit CGI script.	7223956.cif