Crystallography Open Database

Information card for entry 1520566

1520565 << 1520566 >> 1520567

Preview

Coordinates	1520566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H55 F9 O16 S3
Calculated formula	C51 H55 F9 O16 S3
SMILES	S(=O)(=O)(Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OS(=O)(=O)C(F)(F)F)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OS(=O)(=O)C(F)(F)F)cc(c(OC)c1)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	20.6289 ± 0.0011 Å
b	22.2856 ± 0.0013 Å
c	24.1696 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	11111.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.96 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1801
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.3006
Weighted residual factors for all reflections included in the refinement	0.3487
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1520566.cif
139309	2015-06-18	cif/ Adding structures of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 via cif-deposit CGI script.	1520566.cif