Information card for entry 4089432

Structure parameters

• Formula: C35 H49 Cl5 N4 O Ti
• Calculated formula: C35 H49 Cl5 N4 O Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Oc2c(N1CCn1c3ccccc3[n+](c1)c1c(cc(cc1C)C)C)cc(cc2C(C)(C)C)C(C)(C)C)[NH](C)C.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: 16.1106 ± 0.0013 Å
• b: 23.8534 ± 0.0018 Å
• c: 11.4136 ± 0.0009 Å
• α: 90°
• β: 111.266 ± 0.005°
• γ: 90°
• Cell volume: 4087.5 ± 0.6 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: 0.3101
• Residual factor for significantly intense reflections: 0.2525
• Weighted residual factors for significantly intense reflections: 0.6466
• Weighted residual factors for all reflections included in the refinement: 0.6664
• Goodness-of-fit parameter for all reflections included in the refinement: 2.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No