Crystallography Open Database

Information card for entry 7704600

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Structure parameters

Formula	C25 H20 N8 S
Calculated formula	C25 H20 N8 S
SMILES	c1(sc2ccccc2n1)N(Cc1cn(nn1)c1ccccc1)Cc1cn(nn1)c1ccccc1
Title of publication	Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands.
Authors of publication	Pantalon Juraj, Natalija; Krklec, Marko; Novosel, Tiana; Perić, Berislav; Vianello, Robert; Raić-Malić, Silvana; Kirin, Srećko I
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	26
Pages of publication	9002 - 9015
a	15.1305 ± 0.0007 Å
b	10.1117 ± 0.0003 Å
c	29.952 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4582.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2492
Weighted residual factors for all reflections included in the refinement	0.2784
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7704600.cif
254984	2020-08-06	cif/ Updating files of 7704600, 7704601, 7704602, 7704603, 7704604, 7704605 Original log message: Adding full bibliography for 7704600--7704605.cif.	7704600.cif
252664	2020-06-05	cif/ Adding structures of 7704600, 7704601, 7704602, 7704603, 7704604, 7704605 via cif-deposit CGI script.	7704600.cif