Information card for entry 7030755

Structure parameters

• Formula: C41 H57 N3 P2 Ti
• Calculated formula: C41 H57 N3 P2 Ti
• SMILES: [Ti]123([P](C(C)C)(c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)C(C)C)([n]1c(cccc1)c1[n]3cccc1)#CC(C)(C)C
• Title of publication: Dehydrogenation of hydrocarbons with metal-carbon multiple bonds and trapping of a titanium(ii) intermediate.
• Authors of publication: Hickey, Anne K.; Crestani, Marco G.; Fout, Alison R.; Gao, Xinfeng; Chen, Chun-Hsing; Mindiola, Daniel J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9834 - 9837
• a: 16.5848 ± 0.0005 Å
• b: 12.0621 ± 0.0003 Å
• c: 20.9865 ± 0.0006 Å
• α: 90°
• β: 112.737 ± 0.001°
• γ: 90°
• Cell volume: 3872.04 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No