Information card for entry 2022258

Structure parameters

• Chemical name: 2,2'-Disulfanediylbis(pyrimidine-4,6-diamine)
• Formula: C8 H10 N8 S2
• Calculated formula: C8 H10 N8 S2
• SMILES: n1c(nc(N)cc1N)SSc1nc(N)cc(N)n1
• 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: 12.3766 ± 0.0003 Å
• b: 10.7745 ± 0.0002 Å
• c: 9.205 ± 0.0002 Å
• α: 90°
• β: 104.777 ± 0.002°
• γ: 90°
• Cell volume: 1186.9 ± 0.05 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes