Crystallography Open Database

Information card for entry 7110888

Preview

Coordinates	7110888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H126 F18 N6 O34 S6
Calculated formula	C110 H108 F18 N6 O36 S6
Title of publication	[3]Rotaxanes employing multiple 1,2-bis(pyridinium) ethane binding sites and dibenzo-24-crown-8 ethers
Authors of publication	Loeb, Stephen J.; Wisner, James A.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	10
Pages of publication	845
a	16.892 ± 0.004 Å
b	14.926 ± 0.007 Å
c	25.494 ± 0.013 Å
α	90°
β	107.94 ± 0.02°
γ	90°
Cell volume	6115 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.2204
Residual factor for significantly intense reflections	0.1368
Weighted residual factors for significantly intense reflections	0.3516
Weighted residual factors for all reflections included in the refinement	0.3959
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110888.cif
95997	2014-01-28	cif/ Adding structures of 7110888 via cif-deposit CGI script.	7110888.cif