Information card for entry 4332186

Structure parameters

• Formula: C39 H36 N14 O6 Zn
• Calculated formula: C39 H36 N14 O6 Zn
• SMILES: [Zn]123([O]=N(=O)O1)(ON(=O)=O)[n]1c(cccc1)C[N]3(Cc1[n]2cccc1)c1nc(N(Cc2ncccc2)Cc2ncccc2)nc(N(Cc2ncccc2)Cc2ncccc2)n1
• 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: 11.6307 ± 0.0001 Å
• b: 13.262 ± 0.0002 Å
• c: 13.9744 ± 0.0002 Å
• α: 104.383 ± 0.001°
• β: 103.975 ± 0.001°
• γ: 93.77 ± 0.001°
• Cell volume: 2007.93 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No