Crystallography Open Database

Information card for entry 1520563

1520562 << 1520563 >> 1520564

Preview

Coordinates	1520563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.75 H55.04 Cl2.25 F3 O12 S
Calculated formula	C48.747 H54.93 Cl2.252 F3 O12 S
SMILES	ClCCl.S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(Cc3c(OC)cc(Cc4cc(OC)c(Cc5c(OC)cc(C2)c(OC)c5)cc4OC)c(OC)c3)c(OC)c1)C(F)(F)F
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	35.9931 ± 0.0011 Å
b	12.0648 ± 0.0004 Å
c	11.369 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4937 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1520563.cif
139309	2015-06-18	cif/ Adding structures of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 via cif-deposit CGI script.	1520563.cif