Crystallography Open Database

Information card for entry 7060722

Preview

Coordinates	7060722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Cl2 Cu N5 O
Calculated formula	C10 H15 Cl2 Cu N5 O
SMILES	[Cu]12(Cl)(Cl)[N](O)=C(C(=[N]1Nc1[n]2c(cc(n1)C)C)C)C
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	6.8717 ± 0.0014 Å
b	23.169 ± 0.005 Å
c	9.1083 ± 0.0018 Å
α	90°
β	93.73 ± 0.03°
γ	90°
Cell volume	1447.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1214
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.233
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.9626 Å
Diffraction radiation type	synchrotron
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.	7060722.cif
266387	2021-06-11	cif/ Adding structures of 7060721, 7060722 via cif-deposit CGI script.	7060722.cif