Information card for entry 7019047

Structure parameters

• Formula: C32 H45 N9 O5 Ti
• Calculated formula: C32 H45 N9 O5 Ti
• SMILES: [Ti]123([O]=C(NC)c4n2c(cc4)C(c2n3c(cc2)C(=[O]1)NC)(c1[nH]c(cc1)C(=O)NC)C)(OC(C)C)OC(C)C.N#CC.N#CC.N#CC
• Title of publication: Directed secondary interactions in transition metal complexes of tripodal pyrrole imine and amide ligands
• Authors of publication: Hart, John S.; Nichol, Gary S.; Love, Jason B.
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5785
• a: 11.704 ± 0.01 Å
• b: 35.3 ± 0.03 Å
• c: 9.483 ± 0.012 Å
• α: 90°
• β: 112.407 ± 0.012°
• γ: 90°
• Cell volume: 3622 ± 6 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No