Information card for entry 4320119

Structure parameters

• Formula: C3 H7 Ba N3 O3 S3
• Calculated formula: C3 H7 Ba N3 O3 S3
• 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: 8.526 ± 0.001 Å
• b: 17.237 ± 0.003 Å
• c: 6.796 ± 0.002 Å
• α: 90°
• β: 93.149 ± 0.01°
• γ: 90°
• Cell volume: 997.3 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No