Information card for entry 4110624

Structure parameters

• Formula: C36 H54 N2 P2 Ti
• Calculated formula: C36 H54 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=CC3=C4C(C)(C)C
• 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: 29.472 ± 0.006 Å
• b: 10.8424 ± 0.0015 Å
• c: 23.537 ± 0.004 Å
• α: 90°
• β: 109.844 ± 0.004°
• γ: 90°
• Cell volume: 7075 ± 2 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.69
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No