Information card for entry 2233002

Structure parameters

• Chemical name: Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4- triazolido-κ<i>N</i>^1^]cadmium
• Formula: C22 H18 Cd N12 O2
• Calculated formula: C22 H18 Cd N12 O2
• SMILES: c1c[n]2c(cn1)c1n([Cd]32([n]2ccncc2c2n3nc(c3cccnc3)n2)([OH2])[OH2])nc(c2cccnc2)n1
• Title of publication: Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-κ<i>N</i>^1^]cadmium
• Authors of publication: Yang, Jing-Jing; Zhao, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1690
• a: 8.64 ± 0.005 Å
• b: 5.684 ± 0.003 Å
• c: 23.157 ± 0.013 Å
• α: 90°
• β: 99.102 ± 0.006°
• γ: 90°
• Cell volume: 1122.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes