Crystallography Open Database

Information card for entry 7120692

7120691 << 7120692 >> 7120693

Preview

Coordinates	7120692.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11
Formula	C40 H44 Cl6 Cu2 N8
Calculated formula	C40 H44 Cl6 Cu2 N8
SMILES	c1cn2c[n]1[Cu](Cl)([n]1ccn(Cc3c(c(Cn4cc[n](c4)[Cu]([n]4ccn(Cc5c(c(C2)c(cc5C)C)C)c4)(Cl)Cl)c(cc3C)C)C)c1)Cl.c1(ccc(cc1)Cl)Cl
Title of publication	Threading the needle: guest transport in a versatile 0D porous molecular crystal
Authors of publication	Nikolayenko, Varvara I.; Heyns, Anneli; Barbour, Len
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.383 ± 0.002 Å
b	10.868 ± 0.003 Å
c	22.633 ± 0.006 Å
α	90°
β	79.007 ± 0.003°
γ	90°
Cell volume	2024.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
201152 (current)	2017-09-22	cif/ Adding structures of 7120681, 7120682, 7120683, 7120684, 7120685, 7120686, 7120687, 7120688, 7120689, 7120690, 7120691, 7120692 via cif-deposit CGI script.	7120692.cif