Crystallography Open Database

Information card for entry 1508093

Preview

Coordinates	1508093.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cage3b-catenane
Formula	C73.5 H87 Cl15 N12
Calculated formula	C68.5 H77 Cl5 N12
SMILES	ClCCl.ClCCl.ClCCl.N1=Cc2cc3cc(c2)C=N[C@H]2[C@H](N=Cc4cc5cc(c4)C=N[C@H]4[C@H](N=Cc6cc(cc(c6)C=N[C@@H]6CCC[C@H]6N=C3)C=N[C@@H]3CCC[C@H]3N=Cc3cc(cc(c3)C=N[C@H]3[C@H]1CCC3)C=N[C@@H]1CCC[C@H]1N=C5)CCC4)CCC2
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	16.861 ± 0.003 Å
b	32.059 ± 0.006 Å
c	29.48 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	15935 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.2815
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1508093.cif
176729	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.	1508093.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508093.cif
62639	2012-07-09	cif/ Adding structures of 1508093 via cif-deposit CGI script.	1508093.cif