Crystallography Open Database

Information card for entry 4027800

Preview

Coordinates	4027800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H64 O11
Calculated formula	C52 H60 O11
SMILES	O=C1C=C2C(=O)C=C1Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2.OC
Title of publication	Clickable Di- and Tetrafunctionalized Pillar[n]arenes (n= 5, 6) by Oxidation-Reduction of Pillar[n]arene Units
Authors of publication	Tomoki Ogoshi; Daiki Yamafuji; Daisuke Kotera; Takamichi Aoki; Shuhei Fujinami; Tada-aki Yamagishi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11146 - 11152
a	13.658 ± 0.002 Å
b	17.73 ± 0.002 Å
c	20.921 ± 0.002 Å
α	90°
β	94.411 ± 0.003°
γ	90°
Cell volume	5051.1 ± 1.1 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.798
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027800.cif
81886	2013-04-17	cif/ Adding structures of 4027800 via cif-deposit CGI script.	4027800.cif