Crystallography Open Database

Information card for entry 7044395

Preview

Coordinates	7044395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Cd N12 O2
Calculated formula	C30 H32 Cd N12 O2
SMILES	[Cd]123([OH]C)(N=N#N)(N=N#N)[n]4ccccc4C(=[N]1N=C(C(=N[N]2=C(c1[n]3cccc1)C)c1ccccc1)c1ccccc1)C.OC
Title of publication	Solvent-driven azide-induced mononuclear discrete versus one-dimensional polymeric aromatic möbius cadmium(II) complexes of N4 helical ligand
Authors of publication	Akbari Afkhami, Farhad; Mahmoudi, Ghodrat; Gurbanov, Atash V.; Zubkov, Fedor Ivanovich; Qu, Fengrui; Gupta, Arunava; Safin, Damir
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.802 ± 0.0001 Å
b	10.3207 ± 0.0001 Å
c	15.5967 ± 0.0002 Å
α	94.002 ± 0.003°
β	94.287 ± 0.004°
γ	91.342 ± 0.004°
Cell volume	1568.92 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201579 (current)	2017-10-03	cif/ Adding structures of 7044395, 7044396 via cif-deposit CGI script.	7044395.cif