Crystallography Open Database

Information card for entry 7700448

Preview

Coordinates	7700448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Cl N6
Calculated formula	C8 H7 Cl N6
Title of publication	Versatile coordination behaviour of the chloro-tetrazine-picolylamine ligand: mixed-valence binuclear Cu(i)/Cu(ii) complexes.
Authors of publication	Stetsiuk, Oleh; Petrusenko, Svitlana R.; Sorace, Lorenzo; Lupan, Alexandru; Attia, Amr A. A.; Kokozay, Vladimir N.; El-Ghayoury, Abdelkrim; Avarvari, Narcis
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	31
Pages of publication	11966 - 11977
a	4.1825 ± 0.0005 Å
b	23.824 ± 0.002 Å
c	9.9296 ± 0.0009 Å
α	90°
β	97.827 ± 0.01°
γ	90°
Cell volume	980.21 ± 0.17 Å³
Cell temperature	152 ± 2 K
Ambient diffraction temperature	152 ± 2 K
Number of distinct elements	4
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	0.0917
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2537
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
224360 (current)	2019-11-08	cif/ Updating files of 7700448, 7700449, 7700450, 7700451, 7700452 Original log message: Adding full bibliography for 7700448--7700452.cif.	7700448.cif
216764	2019-07-05	cif/ Adding structures of 7700448, 7700449, 7700450, 7700451, 7700452 via cif-deposit CGI script.	7700448.cif