Information card for entry 7211489

Structure parameters

• Formula: C15 H23 Cd2 N9 O15 S2
• Calculated formula: C15 H23 Cd2 N9 O15 S2
• SMILES: c12c3[n](cccn3)[Cd]3([n]1c1c4[n]3ccc[n]4[Cd]3([n]1c(n2)c1[n]3cccn1)(OS(=O)(=O)[O-])([OH2])([OH2])[OH2])(OS(=O)(=O)[O-])([OH2])([OH2])[OH2].O
• Title of publication: Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part I: First crystal structure of a TPymT complex with a d-metal cation
• Authors of publication: Safin, Damir A.; Xu, Yang; Korobkov, Ilia; Bryce, David L.; Murugesu, Muralee
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 10419
• a: 23.8424 ± 0.0005 Å
• b: 14.7858 ± 0.0003 Å
• c: 7.6296 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.65 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No