Crystallography Open Database

Information card for entry 1508095

Preview

Coordinates	1508095.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cage4c-mesitylene
Formula	C84 H96 N12
Calculated formula	C84 H96 N12
SMILES	N1=Cc2cc3cc(c2)C=NCCN=Cc2cc4C=NCCN=Cc5cc(cc(c5)C=NCCN=Cc5cc(C=NCC1)cc(c5)C=NCCN=Cc(c4)c2)C=NCCN=C3.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)C)C.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)C)C
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	10.8757 ± 0.0017 Å
b	14.151 ± 0.002 Å
c	26.065 ± 0.004 Å
α	92.55 ± 0.003°
β	99.061 ± 0.003°
γ	104.57 ± 0.003°
Cell volume	3819.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1964
Residual factor for significantly intense reflections	0.1063
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
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.	1508095.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508095.cif
62641	2012-07-09	cif/ Adding structures of 1508095 via cif-deposit CGI script.	1508095.cif