Information card for entry 2219128

Structure parameters

• Chemical name: Tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium) tris(pyridine-2,6-dicarboxylato)calcate(II) hexahydrate
• Formula: C33 H49 Ca N27 O18
• Calculated formula: C33 H49 Ca N27 O18
• SMILES: [Ca]123456(OC(=O)c7cccc(C(=O)O1)[n]72)(OC(=O)c1cccc(C(=O)O3)[n]14)OC(=O)c1cccc(C(=O)O5)[n]16.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.O.O.O.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.O.O.O
• Title of publication: Tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium) tris(pyridine-2,6-dicarboxylato)calcate(II) hexahydrate
• Authors of publication: Aghabozorg, Hossein; Daneshvar, Shirin; Nemati, Andya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1063 - m1064
• a: 17.9605 ± 0.0015 Å
• b: 10.1672 ± 0.0009 Å
• c: 25.922 ± 0.002 Å
• α: 90°
• β: 94.467 ± 0.002°
• γ: 90°
• Cell volume: 4719.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes