Crystallography Open Database

Information card for entry 2005688

2005687 << 2005688 >> 2005689

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Coordinates	2005688.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H16 N4 S
Calculated formula	C21 H16 N4 S
SMILES	Cc1ccc(cc1)c1sc2n(n1)c(nn2)Cc1cccc2c1cccc2
Title of publication	Studies on Condensed Heterocyclic Compounds. XIII. 6-(4-Methylphenyl)-3-(1-naphthylmethylene)-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Authors of publication	Zhang, Z.-Y.; Zou, N.; Zhu, Y.; Zhao, L.; Li, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	11
Pages of publication	2787 - 2789
a	9.43 ± 0.001 Å
b	10.007 ± 0.001 Å
c	10.023 ± 0.002 Å
α	90.29 ± 0.01°
β	109.01 ± 0.01°
γ	104.1 ± 0.1°
Cell volume	863.6 ± 0.5 Å³
Cell temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.072
Goodness-of-fit parameter for significantly intense reflections	0.91
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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