Information card for entry 2216925

Structure parameters

• Chemical name: Bis(2,2'-bipyridine)(5,5'-iminoditetrazolato)cadmium(II) 2,2'-bipyridine hemisolvate monohydrate
• Formula: C54 H46 Cd2 N28 O2
• Calculated formula: C54 H46 Cd2 N28 O2
• SMILES: c12n(nnn1)[Cd]13(n4c(N2)nnn4)([n]2ccccc2c2cccc[n]12)[n]1ccccc1c1cccc[n]31.O.c1cccc(c2ccccn2)n1.c12n(nnn1)[Cd]13(n4c(N2)nnn4)([n]2ccccc2c2cccc[n]12)[n]1ccccc1c1cccc[n]31.O
• Title of publication: Bis(2,2'-bipyridine)(5,5'-iminoditetrazolato)cadmium(II) 2,2'-bipyridine hemisolvate monohydrate
• Authors of publication: Lin, Jiao-Min; Guan, Yang-Fan; Dong, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m238 - m238
• a: 15.1919 ± 0.0012 Å
• b: 11.2383 ± 0.0009 Å
• c: 17.5759 ± 0.0014 Å
• α: 90°
• β: 106.073 ± 0.003°
• γ: 90°
• Cell volume: 2883.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes