Crystallography Open Database

Information card for entry 7051757

Preview

Coordinates	7051757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H79.2 F12 N2 O16.6 P2
Calculated formula	C60 H78 F12.004 N2 O16.598 P2
Title of publication	Encapsulation of 4,4′-bipyridinium cations by two crown ether molecules: formation and structure of [3]pseudorotaxanes
Authors of publication	Nikitin, Kirill; Müller-Bunz, Helge
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	12
Pages of publication	2472
a	16.3602 ± 0.0017 Å
b	13.2368 ± 0.0014 Å
c	29.792 ± 0.003 Å
α	90°
β	90.006 ± 0.002°
γ	90°
Cell volume	6451.7 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7051757.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051757.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051757.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051757.cif