Information card for entry 4110625

Structure parameters

• Formula: C42 H68 N2 P2 Ti
• Calculated formula: C42 H68 N2 P2 Ti
• SMILES: [Ti]1234([P](c5cc(C)ccc5N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)NC=CC(C)=CC3=C4C(C)(C)C.CCCCC
• Title of publication: Room Temperature Ring-Opening Metathesis of Pyridines by a Transient Ti\τbC Linkage
• Authors of publication: Brad C. Bailey; Hongjun Fan; John C. Huffman; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6798 - 6799
• a: 10.79 ± 0.002 Å
• b: 12.717 ± 0.003 Å
• c: 16.2 ± 0.004 Å
• α: 95.296 ± 0.006°
• β: 90.479 ± 0.006°
• γ: 111.567 ± 0.005°
• Cell volume: 2056.3 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No