Crystallography Open Database

Information card for entry 7120720

7120719 << 7120720 >> 7120721

Preview

Coordinates	7120720.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CuBx_298K
Formula	C34 H40 Cl4 Cu2 N8
Calculated formula	C34 H40 Cl4 Cu2 N8
SMILES	c1cn2c[n]1[Cu](Cl)([n]1ccn(Cc3c(cc(c(Cn4cc[n](c4)[Cu]([n]4ccn(Cc5c(cc(c(C2)c5C)C)C)c4)(Cl)Cl)c3C)C)C)c1)Cl
Title of publication	Inclusion of a dithiadiazolyl radical in a seemingly non-porous solid
Authors of publication	Nikolayenko, Varvara I.; Barbour, Leonard J.; Arauzo, Ana; Campo, Javier; Rawson, Jeremy M.; Haynes, Delia A.
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.3697 ± 0.0003 Å
b	10.6009 ± 0.0004 Å
c	22.4574 ± 0.0008 Å
α	90°
β	98.774 ± 0.001°
γ	90°
Cell volume	1969.25 ± 0.12 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.1121
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
201535 (current)	2017-09-30	cif/ Adding structures of 7120719, 7120720, 7120721, 7120722 via cif-deposit CGI script.	7120720.cif