Crystallography Open Database

Information card for entry 7706475

Preview

Coordinates	7706475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14.5 H18 Cl N6 O2
Calculated formula	C14.5 H18 Cl N6 O2
SMILES	ClCCl.n1(ncc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)c1nccnc1
Title of publication	Multifunctional properties of {CuLn} systems involving nitrogen-rich nitronyl nitroxide: single-molecule magnet behavior, luminescence, magnetocaloric effects and heat capacity.
Authors of publication	Li, Hongdao; Jing, Pei; Lu, Jiao; Xi, Lu; Wang, Qi; Ding, Lifeng; Wang, Wen-Min; Song, Zhenjun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	8
Pages of publication	2854 - 2863
a	6.6243 ± 0.0008 Å
b	15.4438 ± 0.0017 Å
c	16.5551 ± 0.0017 Å
α	91.772 ± 0.006°
β	101.017 ± 0.006°
γ	100.69 ± 0.006°
Cell volume	1629.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1355
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.228
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7706475.cif
262599	2021-03-05	cif/ Updating files of 7706475, 7706476, 7706477, 7706478 Original log message: Adding full bibliography for 7706475--7706478.cif.	7706475.cif
261134	2021-01-22	cif/ Adding structures of 7706475, 7706476, 7706477, 7706478 via cif-deposit CGI script.	7706475.cif