Crystallography Open Database

Information card for entry 2004191

2004190 << 2004191 >> 2004192

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Coordinates	2004191.cif
Original IUCr paper	HTML

Structure parameters

Formula	C17 H20 N8 S4
Calculated formula	C17 H20 N8 S4
SMILES	CSc1nc(SC)c2c(n1)n(CCCn1ncc3c1nc(SC)nc3SC)nc2
Title of publication	1,3-Bis[4,6-bis(methylthio)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl]propane
Authors of publication	Biswas, G.; Chandra, T.; Avasthi, K.; Maulik, P. R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	11
Pages of publication	2453 - 2455
a	9.397 ± 0.006 Å
b	9.627 ± 0.008 Å
c	13.805 ± 0.008 Å
α	96.2 ± 0.06°
β	102.31 ± 0.05°
γ	115.17 ± 0.06°
Cell volume	1076.1 ± 1.5 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	0.037
Weighted residual factors for significantly intense reflections	0.079
Goodness-of-fit parameter for significantly intense reflections	0.782
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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