Crystallography Open Database

Information card for entry 7060721

Preview

Coordinates	7060721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 Br2 Cu N5 O2
Calculated formula	C10 H17 Br2 Cu N5 O2
SMILES	[Cu]12(Br)(Br)[N](O)=C(C(=[N]1Nc1[n]2c(cc(n1)C)C)C)C.O
Title of publication	Unprecedented interplay of antiferro- and ferromagnetic exchange interactions through intermolecular hydrogen bonds in mononuclear Cu(ii) complexes
Authors of publication	Tupolova, Yulia P.; Levchenkov, Sergey I.; Popov, Leonid D.; Lebedev, Vladimir E.; Minin, Vadim V.; Efimov, Nikolay N.; Lazarenko, Vladimir A.; Zubavichus, Yan V.; Zubenko, Alexander A.; Shcherbakov, Igor N.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	27
Pages of publication	12236 - 12246
a	8.532 ± 0.0017 Å
b	15.288 ± 0.003 Å
c	12.596 ± 0.003 Å
α	90°
β	107.57 ± 0.003°
γ	90°
Cell volume	1566.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
268853 (current)	2021-09-06	cif/ Updating files of 7060721, 7060722 Original log message: Adding full bibliography for 7060721--7060722.cif.	7060721.cif
266387	2021-06-11	cif/ Adding structures of 7060721, 7060722 via cif-deposit CGI script.	7060721.cif