Information card for entry 4332187

Structure parameters

• Formula: C45 H45 N21 O18 Zn3
• Calculated formula: C45 H45 N21 O18 Zn3
• SMILES: [Zn]123([N](c4nc(nc(n4)N4Cc5[n]([Zn]6([n]7ccccc7C4)(ON(=O)=O)ON(=[O]6)=O)cccc5)N4Cc5[n]([Zn]([n]6c(cccc6)C4)(ON(=O)=O)ON(=O)=O)cccc5)(Cc4[n]1cccc4)Cc1[n]2cccc1)(ON(=O)=O)ON(=[O]3)=O.N#CC.N#CC.N#CC
• Title of publication: Crystallographic Evidence of Nitrate−π Interactions Involving the Electron-Deficient 1,3,5-Triazine Ring
• Authors of publication: Maheswari, Palanisamy Uma; Modec, Barbara; Pevec, Andrej; Kozlevčar, Bojan; Massera, Chiara; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6637 - 6645
• a: 13.0972 ± 0.0002 Å
• b: 15.1275 ± 0.0003 Å
• c: 16.6703 ± 0.0003 Å
• α: 103.565 ± 0.0007°
• β: 108.237 ± 0.0008°
• γ: 98.6338 ± 0.0009°
• Cell volume: 2958.71 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No