Crystallography Open Database

Information card for entry 1514349

Preview

Coordinates	1514349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 N2 O16
Calculated formula	C54 H72 N2 O16
SMILES	COc1cc2Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)Cc3c(cc(Cc4c(cc(Cc1cc2OC)c(OCC(=O)[O-])c4)OCC(=O)[O-])c(OC)c3)OC.[NH3+]CCCCC[NH3+].OC.OC
Title of publication	Proton Transfer in Host-Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines.
Authors of publication	Yu, Guocan; Hua, Bin; Han, Chengyou
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2486 - 2489
a	20.3564 ± 0.0017 Å
b	12.7264 ± 0.0008 Å
c	20.9919 ± 0.0013 Å
α	90°
β	108.03 ± 0.008°
γ	90°
Cell volume	5171.2 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2141
Residual factor for significantly intense reflections	0.1334
Weighted residual factors for significantly intense reflections	0.3574
Weighted residual factors for all reflections included in the refinement	0.4278
Goodness-of-fit parameter for all reflections included in the refinement	1.288
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
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.	1514349.cif
112829	2014-05-04	cif/ Updating files of 1514348, 1514349 Original log message: Adding full bibliography for 1514348--1514349.cif.	1514349.cif
109524	2014-04-16	cif/ Adding structures of 1514349 via cif-deposit CGI script.	1514349.cif