Crystallography Open Database

Information card for entry 1551759

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Structure parameters

Formula	C23 H29 N17 O S2
Calculated formula	C23 H29 N17 O S2
SMILES	s1nc(nc1/N=N/c1c(n(nc1C(C)(C)C)c1nc([nH]c(=O)n1)n1nc(c(/N=N/c2snc(n2)C)c1N)C(C)(C)C)N)C
Title of publication	Crystal Structure of 4,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-1,3,5-triazin-2(1H)-one of the trans form
Authors of publication	SHIBATA, Hiroki; MIZUGUCHI, Jin
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	67
a	6.7561 ± 0.0012 Å
b	14.054 ± 0.002 Å
c	16.203 ± 0.003 Å
α	83.924 ± 0.006°
β	83.276 ± 0.007°
γ	79.14 ± 0.007°
Cell volume	1495 ± 0.4 Å³
Cell temperature	153.1 K
Ambient diffraction temperature	153.1 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 significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.3346
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551759.cif
216371	2019-06-20	cif/ Adding structures of 1551759 via cif-deposit CGI script.	1551759.cif