Information card for entry 2013610

Structure parameters

• Chemical name: Tris(1,10-phenanthroline)sodium 2,4,6-trimercapto-1,3,5-triazin-1-ide
• Formula: C39 H26 N9 Na S3
• Calculated formula: C39 H26 N9 Na S3
• SMILES: S=C1[N-]C(=S)NC(=S)N1.[Na]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2
• Title of publication: Tris(1,10-phenanthroline)sodium 2,4,6-trimercapto-1,3,5-triazin-1-ide
• Authors of publication: Marek, Jaromír; Kopel, Pavel; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m399 - m401
• a: 11.1273 ± 0.0009 Å
• b: 23.8687 ± 0.0015 Å
• c: 12.9417 ± 0.0007 Å
• α: 90°
• β: 94.584 ± 0.006°
• γ: 90°
• Cell volume: 3426.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes