Information card for entry 2011286

Structure parameters

• Chemical name: tris(1,6-dihydro-9H-purine-6-thione-N^7^,S)iron(II) tetrachloroferrate(III) chloride
• Formula: C15 H12 Cl5 Fe2 N12 S3
• Calculated formula: C15 H12 Cl5 Fe2 N12 S3
• SMILES: [Cl-].Cl[Fe](Cl)(Cl)[Cl-].[Fe]123([n]4c5c(nc[nH]c5=[S]1)[nH]c4)([n]1c4c(nc[nH]c4=[S]2)[nH]c1)[n]1c2c(nc[nH]c2=[S]3)[nH]c1
• Title of publication: A mixed-valence iron complex of the antitumour drug 6-mercaptopurine: tris(6-mercaptopurine)iron(II) tetrachloroferrate(III) chloride
• Authors of publication: Schmalle, Helmut W.; Gyr, Ernst; Dubler, Erich
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 957 - 959
• a: 10.3499 ± 0.0006 Å
• b: 10.3499 ± 0.0006 Å
• c: 14.6652 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1360.48 ± 0.15 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes