Crystallography Open Database

Information card for entry 7114602

Preview

Coordinates	7114602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H116 Ag2 F6 N8 O18 S2
Calculated formula	C124 H116 Ag2 F6 N8 O18 S2
Title of publication	CuAAC 'click' active-template synthesis of functionalised [2]rotaxanes using small exo-substituted macrocycles: how small is too small?
Authors of publication	Asif Noor; Warrick K. C. Lo; Stephen C. Moratti; James D. Crowley
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7044
a	11.7502 ± 0.0004 Å
b	15.4683 ± 0.0005 Å
c	17.5738 ± 0.0003 Å
α	108.091 ± 0.002°
β	101.907 ± 0.002°
γ	98.189 ± 0.003°
Cell volume	2896.75 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180260 (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 7/11/46.	7114602.cif
117788	2014-06-17	cif/ Adding structures of 7114598, 7114599, 7114600, 7114601, 7114602 via cif-deposit CGI script.	7114602.cif