Crystallography Open Database

Information card for entry 8106104

Preview

Coordinates	8106104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cu N10 O9 S
Calculated formula	C24 H28 Cu N10 O9 S
SMILES	[Cu]12([n]3nc(nc3c3cccc[n]13)c1cc[nH+]cc1)([n]1nc(nc1c1cccc[n]21)c1cc[nH+]cc1)[OH2].O=S(=O)([O-])[O-].O.O.O.O
Title of publication	Crystal structure of aqua-bis(3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole-κ2 N,N′)copper(II) sulfate tetrahydrate, C24H28CuN10O9S
Authors of publication	Fu, Ai-Yun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	2
Pages of publication	217 - 219
a	16.3499 ± 0.0016 Å
b	14.0411 ± 0.0013 Å
c	12.7069 ± 0.0013 Å
α	90°
β	104.019 ± 0.002°
γ	90°
Cell volume	2830.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0881
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
279308 (current)	2022-11-16	cif/ Adding structures of 8106104 via cif-deposit CGI script.	8106104.cif