Information card for entry 4023591

Structure parameters

• Formula: C20 H36 N12 O4.5 Ti
• Calculated formula: C20 H36 N12 O4.5 Ti
• SMILES: O1CCCC1.c12[n]3c(nc(n1)N(CC)CC)N(C)O[Ti]143([n]3c(nc(nc3N(O4)C)N(CC)CC)N(O1)C)ON2C
• Title of publication: Synthesis and Conformational Analysis of Constrained Ethylene-Bridged Bis(hydroxylamino-1,3,5-triazine) Compounds as Tetradentate Ligands; Structure of Rigid Dinuclear Ti(IV) Complex
• Authors of publication: Tal Hermon; Edit Y. Tshuva
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5953 - 5958
• a: 14.0304 ± 0.0009 Å
• b: 14.6037 ± 0.0009 Å
• c: 25.6883 ± 0.0016 Å
• α: 90°
• β: 92.926 ± 0.001°
• γ: 90°
• Cell volume: 5256.6 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No