Information card for entry 4320117

Structure parameters

• Formula: C6 H16 Mg N6 O6 S6
• Calculated formula: C6 H16 Mg N6 O6 S6
• SMILES: C1(=S)NC(=S)N=C([S-])N1.C1(=S)NC(=S)N=C([S-])N1.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Chemistry of 2,4,6-Trimercapto-1,3,5-triazine (TMT): Acid Dissociation Constants and Group 2 Complexes
• Authors of publication: Kevin R. Henke; Aaron R. Hutchison; Matthew K. Krepps; Sean Parkin; David A. Atwood
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4443 - 4447
• a: 8.4196 ± 0.0005 Å
• b: 10.0559 ± 0.0006 Å
• c: 12.0154 ± 0.0007 Å
• α: 93.87 ± 0.001°
• β: 99.104 ± 0.001°
• γ: 104.963 ± 0.001°
• Cell volume: 964.15 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No