Information card for entry 7210594

Structure parameters

• Formula: C48 H30 Cd3 N36 O18
• Calculated formula: C48 H30 Cd3 N36 O18
• SMILES: c12NC(c3ccc(cc3)N(=O)=O)=[O][Cd]3456n1[n](nn2)[Cd]12([n]7n3c(NC(c3ccc(cc3)N(=O)=O)=[O]5)nn7)([n]3n4c(NC(c4ccc(cc4)N(=O)=O)=[O]6)nn3)[n]3n4c(NC(c5ccc(cc5)N(=O)=O)=[O][Cd]564(n4c(NC(c7ccc(cc7)N(=O)=O)=[O]5)nn[n]14)n1c(NC(c4ccc(cc4)N(=O)=O)=[O]6)nn[n]21)nn3
• Title of publication: From achiral tetrazolate-based tectons to chiral coordination networks: effects of substituents on the structures and NLO properties
• Authors of publication: Liao, Jian-Zhen; Chen, Da-Chi; Li, Fang; Chen, Yong; Zhuang, Nai-Feng; Lin, Mei-Jin; Huang, Chang-Cang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8180
• a: 18.118 ± 0.003 Å
• b: 18.118 ± 0.003 Å
• c: 17.507 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4976.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No