Crystallography Open Database

Information card for entry 1520562

1520561 << 1520562 >> 1520563

Preview

Coordinates	1520562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Cl2 F6 O14 S2
Calculated formula	C46 H46 Cl2 F6 O14 S2
SMILES	ClCCl.S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OS(=O)(=O)C(F)(F)F)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2)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	11.616 ± 0.0003 Å
b	18.2419 ± 0.0005 Å
c	11.617 ± 0.0003 Å
α	90°
β	94.1589 ± 0.0015°
γ	90°
Cell volume	2455.14 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1520562.cif
139309	2015-06-18	cif/ Adding structures of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 via cif-deposit CGI script.	1520562.cif