Information card for entry 4109127

Structure parameters

• Formula: C43 H66 N2 P2 Ti
• Calculated formula: C43 H66 N2 P2 Ti
• SMILES: [Ti]12([P](c3cc(C)ccc3N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(=N/C(=C/C(C)(C)C)c1ccccc1)CC(C)(C)C
• Title of publication: Snapshots of an Alkylidyne for Nitride Triple-Bond Metathesis
• Authors of publication: Brad C. Bailey; Alison R. Fout; Hongjun Fan; John Tomaszewski; John C. Huffman; J. Brannon Gary; Marc J. A. Johnson; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2234 - 2235
• a: 10.845 ± 0.004 Å
• b: 11.766 ± 0.005 Å
• c: 34.172 ± 0.013 Å
• α: 84.827 ± 0.01°
• β: 86.286 ± 0.011°
• γ: 75.697 ± 0.011°
• Cell volume: 4204 ± 3 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 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: 0.1735
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No