Information card for entry 2015959

Structure parameters

• Chemical name: dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)cadmium(II) trihydrate
• Formula: C18 H18 Cd Cl2 N6 O3
• Calculated formula: C18 H18 Cd Cl2 N6 O3
• SMILES: [Cd]12(Cl)(Cl)[n]3ccccc3c3[n]1c(nc(n3)c1ncccc1)c1[n]2cccc1.O.O.O
• Title of publication: A planar cyclic hexamer of water molecules in dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)cadmium(II) trihydrate
• Authors of publication: Xie, Hong-Zhen; Pan, Wei-Juan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m204 - m206
• a: 8.9567 ± 0.0018 Å
• b: 11.118 ± 0.002 Å
• c: 11.568 ± 0.002 Å
• α: 106.71 ± 0.03°
• β: 98.67 ± 0.03°
• γ: 99.21 ± 0.03°
• Cell volume: 1065.2 ± 0.4 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: 0.0468
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes