Crystallography Open Database

Information card for entry 1512317

Preview

Coordinates	1512317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H90 O20
Calculated formula	C65 H90 O20
SMILES	COCCOc1cc2Cc3cc(OCCOC)c(cc3OCCOC)Cc3cc(OCCOC)c(cc3OCCOC)Cc3c(cc(Cc4c(cc(Cc1cc2OCCOC)c(OCCOC)c4)OCCOC)c(OCCOC)c3)OCCOC
Title of publication	Redox-Responsive Complexation between a Pillar[5]arene with Mono(ethylene oxide) Substituents and Paraquat
Authors of publication	Chi, Xiaodong; Xue, Min; Yao, Yong; Huang, Feihe
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4722
a	14.1091 ± 0.0004 Å
b	15.1076 ± 0.0005 Å
c	17.2194 ± 0.0005 Å
α	97.099 ± 0.003°
β	92.419 ± 0.002°
γ	95.634 ± 0.002°
Cell volume	3619.17 ± 0.19 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.3029
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512317.cif
89093	2013-10-09	cif/ Adding structures of 1512316, 1512317 via cif-deposit CGI script.	1512317.cif