Information card for entry 2208223

Structure parameters

• Chemical name: Hexakis[μ-9-methyl-3-(1H-tetrazol-5-io)-4H-pyrido[1,2-a]pyrimidin-4- onato(2-)]tricadmium(II)
• Formula: C60 H42 Cd3 N36 O6
• Calculated formula: C60 H42 Cd3 N36 O6
• SMILES: [Cd]1234([n]5n6[Cd]78(n9c(c%10c(n%11cccc(c%11nc%10)C)=[O]7)nn[n]19)(n1c(c7c(n9cccc(c9nc7)C)=[O]8)nn[n]21)[O]=c1c(c6nn5)cnc2c(cccn12)C)[n]1n2c(c5c(n6cccc(c6nc5)C)=[O][Cd]562(n2c(c7c(n8cccc(c8nc7)C)=[O]5)nn[n]32)n2c(c3c(n5cccc(c5nc3)C)=[O]6)nn[n]42)nn1
• Title of publication: Hexakis[μ-9-methyl-3-(1<i>H</i>-tetrazol-5-io)-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-onato(2‒)]tricadmium(II)
• Authors of publication: Jia-Ming, Li; Guo-Ping Yong; Zhao-Peng Yu; Zhi-Yong Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m327 - m328
• a: 18.302 ± 0.003 Å
• b: 18.302 ± 0.003 Å
• c: 31.099 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9021 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes