Crystallography Open Database

Information card for entry 1520564

1520563 << 1520564 >> 1520565

Preview

Coordinates	1520564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H58 F6 O14 S2
Calculated formula	C51 H58 F6 O14 S2
SMILES	S(=O)(=O)(Oc1cc2c(OC)cc1Cc1cc(OS(=O)(=O)C(F)(F)F)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2)C(F)(F)F.CCCCCC
Title of publication	Activation-Enabled Syntheses of Functionalized Pillar[5]arene Derivatives.
Authors of publication	Han, Jie; Hou, Xisen; Ke, Chenfeng; Zhang, Huacheng; Strutt, Nathan L.; Stern, Charlotte L.; Stoddart, J. Fraser
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3260 - 3263
a	11.3045 ± 0.0007 Å
b	12.1357 ± 0.0007 Å
c	37.187 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5101.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
140261 (current)	2015-07-05	cif/ Updating files of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 Original log message: Adding full bibliography for 1520561--1520566.cif.	1520564.cif
139309	2015-06-18	cif/ Adding structures of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 via cif-deposit CGI script.	1520564.cif