Information card for entry 7041221

Structure parameters

• Formula: C58 H42 N4 O4 Ti
• Calculated formula: C58 H42 N4 O4 Ti
• SMILES: [Ti]123(Oc4c(c5ccccc5)cccc4c4c(O1)c(ccc4)c1ccccc1)(Oc1c(c4ccccc4)cccc1c1c(O2)c(ccc1)c1ccccc1)[n]1ccc(nc1c1[n]3ccc(n1)C)C
• Title of publication: Monomeric Ti(iv)-based complexes incorporating luminescent nitrogen ligands: synthesis, structural characterization, emission spectroscopy and cytotoxic activities.
• Authors of publication: Khalil, Georges; Orvain, Christophe; Fang, Lu; Barloy, Laurent; Chaumont, Alain; Gaiddon, Christian; Henry, Marc; Kyritsakas, Nathalie; Mobian, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 19072 - 19085
• a: 11.8033 ± 0.0003 Å
• b: 16.02 ± 0.0004 Å
• c: 23.908 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4520.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No