Information card for entry 4089431

Structure parameters

• Formula: C39 H60 Cl9 N5 O Ti
• Calculated formula: C39 H59.99 Cl8.995 N5 O Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Oc2c(N1CC/[N+](c1ccccc1Nc1c(cc(cc1C)C)C)=C/N(C)C)cc(cc2C(C)(C)C)C(C)(C)C)[NH](C)C.ClCCl.ClCCl.ClCCl
• Title of publication: Group 4 Transition-Metal Complexes of an Aniline‒Carbene‒Phenol Ligand
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2934
• a: 14.5151 ± 0.0007 Å
• b: 25.0837 ± 0.0013 Å
• c: 15.3397 ± 0.0008 Å
• α: 90°
• β: 116.916 ± 0.003°
• γ: 90°
• Cell volume: 4980 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.689
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No