Crystallography Open Database

Information card for entry 1508092

Preview

Coordinates	1508092.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cage3a-catenane
Formula	C115 H154 N24 O10
Calculated formula	C114.98 H127.92 N24 O9.98
Title of publication	Triply interlocked covalent organic cages.
Authors of publication	Hasell, Tom; Wu, Xiaofeng; Jones, James T. A.; Bacsa, John; Steiner, Alexander; Mitra, Tamoghna; Trewin, Abbie; Adams, Dave J.; Cooper, Andrew I.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	9
Pages of publication	750 - 755
a	20.043 ± 0.003 Å
b	20.043 ± 0.003 Å
c	55.912 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	19452 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1655
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for significantly intense reflections	0.3111
Weighted residual factors for all reflections included in the refinement	0.3396
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508092.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508092.cif
62638	2012-07-09	cif/ Adding structures of 1508092 via cif-deposit CGI script.	1508092.cif