Crystallography Open Database

Information card for entry 1518177

Preview

Coordinates	1518177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H44 F12 N6 O13 P2
Calculated formula	C51 H44 F12 N6 O13 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2nc(Oc3cc4Oc5nc(Oc6cc1cc(OCCOCCOCCOCCOCCOc(c4)c3)c6)cnc5)cnc2.O=C(C)C.O=C(C)C.O=C(C)C.[n+]1(C)ccc(cc1)c1cc[n+](C)cc1
Title of publication	[2]Pseudorotaxanes and [2]catenanes constructed by oxacalixcrowns/viologen molecular recognition motifs.
Authors of publication	Liu, Hua; Li, Xiao-Yan; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5894 - 5897
a	16.4977 ± 0.0007 Å
b	18.1051 ± 0.0008 Å
c	19.5351 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5835 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2033
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1518177.cif
131499	2015-02-08	cif/ Updating files of 1518175, 1518176, 1518177 Original log message: Adding full bibliography for 1518175--1518177.cif.	1518177.cif
126217	2014-11-04	cif/ Adding structures of 1518177 via cif-deposit CGI script.	1518177.cif