Information card for entry 2015300

Structure parameters

• Chemical name: Di-μ~2~-sulfito-κ^4^O,O':κ^4^O',O''-[2,4,6-tris(2-pyridyl)- 1,3,5-triazine-κ^3^N^2^,N^1^,N^6^]cadmium(II) octahydrate
• Formula: C36 H40 Cd2 N12 O14 S2
• Calculated formula: C36 H40 Cd2 N12 O14 S2
• SMILES: c1cccc2c3[n]4c(c5[n](cccc5)[Cd]564([n]12)OS1=[O][Cd]24(O1)([n]1ccccc1c1[n]2c(c2[n]4cccc2)nc(n1)c1ncccc1)OS(=[O]5)O6)nc(n3)c1ncccc1.O.O.O.O.O.O.O.O
• Title of publication: Di-μ~2~-sulfito-κ^8^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis[(2,4,6-tri-2-pyridyl-1,3,5-triazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)cadmium(II)] octahydrate
• Authors of publication: M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m195 - m198
• a: 8.5826 ± 0.0012 Å
• b: 10.5117 ± 0.0014 Å
• c: 13.1078 ± 0.0017 Å
• α: 103.902 ± 0.002°
• β: 107.988 ± 0.002°
• γ: 91.639 ± 0.002°
• Cell volume: 1085 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No