Information card for entry 4072644

Structure parameters

• Formula: C56 H50 K N3 O2 Ti
• Calculated formula: C56 H50 K N3 O2 Ti
• SMILES: [Ti]1234567(n8cccc8C(c8ccccc8)(c8ccccc8)[C]83=[CH]4[CH]5=[C]6([N]18[K]1[O](C)CC[O]1C)C(c1ccccc1)(c1ccccc1)c1n2ccc1)[CH](=[CH]7c1ccccc1)c1ccccc1
• Title of publication: Reduction of Titanium Supported by aσ-/π-Bonded Tripyrrole Ligand: Ligand C−N Bond Cleavage and Coordination of Olefin and Arene with an Inverse Sandwich Structure
• Authors of publication: Nikiforov, Grigory B.; Crewdson, Patrick; Gambarotta, Sandro; Korobkov, Ilia; Budzelaar, Peter H. M.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 48
• a: 12.5 ± 0.02 Å
• b: 9.136 ± 0.016 Å
• c: 20.49 ± 0.03 Å
• α: 90°
• β: 101.51 ± 0.03°
• γ: 90°
• Cell volume: 2293 ± 6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No