Crystallography Open Database

Information card for entry 1558439

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Coordinates	1558439.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] Tris(thiocyanato-S)-cuprate(I)
Formula	C31 H36 Cu N13 O4 S3
Calculated formula	C31 Cu N13 O4 S3
SMILES	[Cu](SC#N)(SC#N)SC#N.O=C1N(C)C(N)=C(/N=[NH+]/c2c(cccc2)CC)C(=O)N1C.O=C1N(C)C(N)=C(/N=[NH+]/c2c(cccc2)CC)C(=O)N1C
Title of publication	The First Example of a Discrete Thiocyanatocuprate(I) Anion. Crystal Structure of Bis[6-amino-1,3-dimethyl-5-(2'-ethyl)phenylazonium Uracil] Tris(thiocyanato-S)-cuprate(I)
Authors of publication	Kivekas, Raikko; Ruiz, Jose; Colacio, Enrique
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	382 - 387
a	7.74 ± 0.003 Å
b	40.09 ± 0.03 Å
c	11.95 ± 0.007 Å
α	90°
β	97.11 ± 0.04°
γ	90°
Cell volume	3680 ± 4 Å³
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.125
Weighted residual factors for significantly intense reflections	0.108
Goodness-of-fit parameter for all reflections included in the refinement	3.62
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253536 (current)	2020-06-29	cif/ Adding structures of 1558439 via cif-deposit CGI script.	1558439.cif