Crystallography Open Database

Information card for entry 2022259

2022258 << 2022259 >> 2022260

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Structure parameters

Chemical name	2,2'-[Methanediylbis(sulfanediyl)]bis(pyrimidine-4,6-diamine)
Formula	C9 H12 N8 S2
Calculated formula	C9 H12 N8 S2
SMILES	c1(nc(cc(n1)N)N)SCSc1nc(cc(n1)N)N
Title of publication	When solvent becomes reactant: a study of 6-aminothiocytosine derivatives
Authors of publication	Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	10
Pages of publication	992 - 999
a	36.9868 ± 0.001 Å
b	15.5842 ± 0.0004 Å
c	4.2131 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2428.47 ± 0.11 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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