Crystallography Open Database

Information card for entry 1513558

Preview

Coordinates	1513558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H83 F6 N7 O15 P
Calculated formula	C66 H66 F6 N6 O14 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O=C(OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)c1ncccc1)c3)c1ncccc1.[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	19.2525 ± 0.0015 Å
b	26.897 ± 0.002 Å
c	16.0354 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8303.7 ± 1.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0854
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513558.cif
104707	2014-03-11	cif/ Adding structures of 1513558, 1513559 via cif-deposit CGI script.	1513558.cif