Crystallography Open Database

Information card for entry 1513559

Preview

Coordinates	1513559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H91 F12 N8 O14.5 P2
Calculated formula	C82 H78 F12 N6 O14 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)c1ccc(/C=C/c2ccncc2)cc1)c3)c1ccc(cc1)/C=C/c1ccncc1.[n+]1(ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Title of publication	Metallosupramolecular poly[2]pseudorotaxane constructed by metal coordination and crown-ether-based molecular recognition.
Authors of publication	Wei, Peifa; Li, Jinying; Yan, Xuzhou; Zhou, Qizhong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	126 - 129
a	12.1292 ± 0.0005 Å
b	12.9727 ± 0.0005 Å
c	15.079 ± 0.0006 Å
α	88.779 ± 0.003°
β	87.358 ± 0.003°
γ	82.905 ± 0.003°
Cell volume	2351.69 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.143
Weighted residual factors for significantly intense reflections	0.409
Weighted residual factors for all reflections included in the refinement	0.4389
Goodness-of-fit parameter for all reflections included in the refinement	1.608
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513559.cif
104707	2014-03-11	cif/ Adding structures of 1513558, 1513559 via cif-deposit CGI script.	1513559.cif